(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene

C17H22O — CID 10999207

IUPAC(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
SMILESC/C=C1/CC[C@H]2c3ccc(OC)cc3CC[C@]12C
InChIInChI=1S/C17H22O/c1-4-13-5-8-16-15-7-6-14(18-3)11-12(15)9-10-17(13,16)2/h4,6-7,11,16H,5,8-10H2,1-3H3/b13-4-/t16-,17+/m0/s1
InChIKeyPLPABRYEOTVUNU-GQCPUJLZSA-N
MW242.36 g/mol
LogP4.47
Rot. Bonds1

About (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene

(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene (PubChem CID 10999207) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
PubChem CID10999207
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
SMILESC/C=C1/CC[C@H]2c3ccc(OC)cc3CC[C@]12C
InChIInChI=1S/C17H22O/c1-4-13-5-8-16-15-7-6-14(18-3)11-12(15)9-10-17(13,16)2/h4,6-7,11,16H,5,8-10H2,1-3H3/b13-4-/t16-,17+/m0/s1
InChIKeyPLPABRYEOTVUNU-GQCPUJLZSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene with MolForge

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Related Compounds

(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran
CID 70617623
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
CID 134982320
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 84620622
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
CID 23883076
(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
CID 9437111
1,5-dimethoxy-2,2-dimethyl-1,3-dihydroindene
CID 10398076
(9S,13S,14S)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54336672
(1S,11S,15R)-5-methoxy-15-methyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
CID 10446656
(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958329

Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene (CID 10999207) is (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene is C/C=C1/CC[C@H]2c3ccc(OC)cc3CC[C@]12C.
What is the InChIKey of (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is PLPABRYEOTVUNU-GQCPUJLZSA-N. The full InChI is InChI=1S/C17H22O/c1-4-13-5-8-16-15-7-6-14(18-3)11-12(15)9-10-17(13,16)2/h4,6-7,11,16H,5,8-10H2,1-3H3/b13-4-/t16-,17+/m0/s1.
What are the key properties of (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 242.36 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 10999207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).