(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one

C20H28O2 — CID 138980040

IUPAC(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one
SMILESCOC1=C[C@]2(C)[C@@H](C(C)C)CC[C@@]23C[C@@H]2CC(=O)C=C2[C@@]13C
InChIInChI=1S/C20H28O2/c1-12(2)15-6-7-20-10-13-8-14(21)9-16(13)19(20,4)17(22-5)11-18(15,20)3/h9,11-13,15H,6-8,10H2,1-5H3/t13-,15+,18+,19-,20+/m0/s1
InChIKeyKXHWYBCUZVUUDN-AYHUEBJRSA-N
MW300.44 g/mol
LogP4.51
Rot. Bonds2

About (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one

(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one (PubChem CID 138980040) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one.

Molecular Properties

Compound Name(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one
PubChem CID138980040
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one
SMILESCOC1=C[C@]2(C)[C@@H](C(C)C)CC[C@@]23C[C@@H]2CC(=O)C=C2[C@@]13C
InChIInChI=1S/C20H28O2/c1-12(2)15-6-7-20-10-13-8-14(21)9-16(13)19(20,4)17(22-5)11-18(15,20)3/h9,11-13,15H,6-8,10H2,1-5H3/t13-,15+,18+,19-,20+/m0/s1
InChIKeyKXHWYBCUZVUUDN-AYHUEBJRSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one with MolForge

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Related Compounds

methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
CID 11265151
(1R,6S,10S,14S)-5-methoxy-6,11,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-4-en-3-one
CID 134955686
(1R,6S,9R,10S,14S)-5-methoxy-6,11,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-4-en-3-one
CID 162402346
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
(5R,8R,11S)-11-methoxy-2,6,6,8-tetramethyltricyclo[6.3.0.01,5]undec-2-en-4-one
CID 101607655
8-Tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate
CID 69019422
(1E)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 171107415
(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 174316044
(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 174316376

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one?
The IUPAC name of (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one (CID 138980040) is (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one.
What is the SMILES notation for (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one?
The canonical SMILES for (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one is COC1=C[C@]2(C)[C@@H](C(C)C)CC[C@@]23C[C@@H]2CC(=O)C=C2[C@@]13C.
What is the InChIKey of (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one?
The InChIKey is KXHWYBCUZVUUDN-AYHUEBJRSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)15-6-7-20-10-13-8-14(21)9-16(13)19(20,4)17(22-5)11-18(15,20)3/h9,11-13,15H,6-8,10H2,1-5H3/t13-,15+,18+,19-,20+/m0/s1.
What are the key properties of (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one?
(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one has a molecular weight of 300.44 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one is sourced from PubChem (CID 138980040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).