(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene

C21H30O2 — CID 15718555

IUPAC(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3C[C@]32OC)C1
InChIInChI=1S/C21H30O2/c1-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14-12-21(14,20)23-3/h5,14,17-19H,4,6-12H2,1-3H3/t14-,17+,18+,19-,20-,21-/m0/s1
InChIKeyHCMWVRDIZNYCLC-GXZVXFIFSA-N
MW314.47 g/mol
LogP4.86
Rot. Bonds2

About (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene

(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene (PubChem CID 15718555) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene.

Molecular Properties

Compound Name(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
PubChem CID15718555
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3C[C@]32OC)C1
InChIInChI=1S/C21H30O2/c1-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14-12-21(14,20)23-3/h5,14,17-19H,4,6-12H2,1-3H3/t14-,17+,18+,19-,20-,21-/m0/s1
InChIKeyHCMWVRDIZNYCLC-GXZVXFIFSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene with MolForge

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Related Compounds

(1R,2S,4S,6S,7S,10S)-6-ethoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 67833479
[(1R,2S,4S,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-dienyl]oxy-trimethylsilane
CID 15713374
(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 67833427
(8S,9S,13R,14S)-3-methoxy-13,16,16-trimethyl-4,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 154332393
(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576492
(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 99576493
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
(8R,9S,13S,14S)-17-ethenylidene-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 87442186
(1S)-1-[(8S,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 67787575
(8R,9S,13S,14S,17S)-13-ethyl-3,17-dimethoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 54300386
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18639151

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
The IUPAC name of (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene (CID 15718555) is (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene.
What is the SMILES notation for (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
The canonical SMILES for (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene is COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3C[C@]32OC)C1.
What is the InChIKey of (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
The InChIKey is HCMWVRDIZNYCLC-GXZVXFIFSA-N. The full InChI is InChI=1S/C21H30O2/c1-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14-12-21(14,20)23-3/h5,14,17-19H,4,6-12H2,1-3H3/t14-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene has a molecular weight of 314.47 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene is sourced from PubChem (CID 15718555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).