(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

C22H32O2 — CID 67833479

IUPAC(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
SMILESCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]12C
InChIInChI=1S/C22H32O2/c1-4-24-22-13-15(22)12-20-19-7-5-14-11-16(23-3)6-8-17(14)18(19)9-10-21(20,22)2/h6,15,18-20H,4-5,7-13H2,1-3H3/t15-,18+,19+,20-,21-,22-/m0/s1
InChIKeyQPRCGILEVKPFHL-ZCHQJCHRSA-N
MW328.50 g/mol
LogP5.25
Rot. Bonds3

About (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

(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 (PubChem CID 67833479) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67833479
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(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
SMILESCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]12C
InChIInChI=1S/C22H32O2/c1-4-24-22-13-15(22)12-20-19-7-5-14-11-16(23-3)6-8-17(14)18(19)9-10-21(20,22)2/h6,15,18-20H,4-5,7-13H2,1-3H3/t15-,18+,19+,20-,21-,22-/m0/s1
InChIKeyQPRCGILEVKPFHL-ZCHQJCHRSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.25
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-ethoxy-14-methoxy-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)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 15718555
(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
[(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
(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
(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
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
CID 22958113
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is QPRCGILEVKPFHL-ZCHQJCHRSA-N. The full InChI is InChI=1S/C22H32O2/c1-4-24-22-13-15(22)12-20-19-7-5-14-11-16(23-3)6-8-17(14)18(19)9-10-21(20,22)2/h6,15,18-20H,4-5,7-13H2,1-3H3/t15-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.50 g/mol, XLogP of 5.25, 3 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-ethoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene is sourced from PubChem (CID 67833479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).