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Danshenol C

CAT: 0926-KLB85625-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-KLB85625-02Size:10 mg
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CAS Number
910856-25-6
MDL Number
MFCD28100616
Smiles
CC1COC2=C1C (=O) C (C3=C2C=CC4=C (C=CC=C43) C) (CC (=O) C) O
Molecular Formula
C21H20O4
Molecular Weight
336.4 g/mol
Controlled
No

Chemical Information

Danshenol C
CAS Number910856-25-6
PubChem CID11688609
IUPAC Name(1R,10R)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one
Molecular FormulaC21H20O4
Molecular Weight336.4
XLogP3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity636
SMILES
C[C@H]1COC2=C1C(=O)[C@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O
InChI
InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21+/m0/s1
InChIKey
WQYKPUPMMFGHQW-LAJNKCICSA-N
Chemical Structure
2D Structure
2D structure of Danshenol C
CAS: 910856-25-6
CID: 11688609
Formula: C21H20O4
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass336.13615911
Monoisotopic Mass336.13615911
Topological Polar Surface Area63.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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