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16-O-Methyl cafestol

CAT: 1407-AB3272Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1407-AB3272Size:5 mg
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CAS Number
108214-28-4
Purity
98% (HPLC)
Molecular Formula
C21H30O3
Molecular Weight
330.46

Chemical Information

16-O-Methylcafestol

16-O-Methylcafestol has been reported in Coffea canephora, Coffea arabica, and other organisms with data available.

CAS Number108214-28-4
PubChem CID68103163
IUPAC Name[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol
Molecular FormulaC21H30O3
Molecular Weight330.5
XLogP3.8
Topological Polar Surface Area42.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity521
SMILES
C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)OC)C=CO3
InChI
InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1
InChIKey
BDVVNPOGDNWUOI-GVOJMRIRSA-N
Chemical Structure
2D Structure
2D structure of 16-O-Methylcafestol
CAS: 108214-28-4
CID: 68103163
Formula: C21H30O3
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass330.21949481
Monoisotopic Mass330.21949481
Topological Polar Surface Area42.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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