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Pterocarpadiol C

CAT: 0926-FHD88222-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FHD88222-04Size:50 mg
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CAS Number
2055882-22-7
Smiles
COC1=CC (=CC2=C1C=CO2) C=O
Molecular Formula
C16H14O7
Molecular Weight
318.28 g/mol
Controlled
No

Chemical Information

Pterocarpadiol C
CAS Number2055882-22-7
PubChem CID134714899
IUPAC Name(1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
Molecular FormulaC16H14O7
Molecular Weight318.28
XLogP-0.6
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity589
SMILES
C1C[C@@]2([C@H]3[C@@](COC2=CC1=O)(C4=CC5=C(C=C4O3)OCO5)O)O
InChI
InChI=1S/C16H14O7/c17-8-1-2-15(18)13(3-8)20-6-16(19)9-4-11-12(22-7-21-11)5-10(9)23-14(15)16/h3-5,14,18-19H,1-2,6-7H2/t14-,15+,16+/m0/s1
InChIKey
UQXCWJTUYMGOHA-ARFHVFGLSA-N
Chemical Structure
2D Structure
2D structure of Pterocarpadiol C
CAS: 2055882-22-7
CID: 134714899
Formula: C16H14O7
MW: 318.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.28
XLogP3-0.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass318.07395278
Monoisotopic Mass318.07395278
Topological Polar Surface Area94.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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