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CID 29972949

PubChem CID
29972949
Structure
CID 29972949_small.png
Molecular Formula
Status
Non-live
Molecular Weight
448.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29972949.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4aR,6S,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

2.1.2 InChI

InChI=1S/C27H28O6/c28-23-24-22(18-31-26(33-24)21-14-8-3-9-15-21)32-27(30-17-20-12-6-2-7-13-20)25(23)29-16-19-10-4-1-5-11-19/h1-15,22-28H,16-18H2/t22-,23+,24+,25-,26-,27+/m1/s1

2.1.3 InChIKey

IJTAXRQQXZVWQA-MSXPJASTSA-N

2.1.4 SMILES

C1[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O[C@@H](O1)C5=CC=CC=C5

2.2 Molecular Formula

C27H28O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
448.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
448.18858861 g/mol
Property Name
Monoisotopic Mass
Property Value
448.18858861 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.4 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
569
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
6
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS