(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol

C23H38O2 — CID 142047711

IUPAC(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol
SMILESC=CCC1CC2(C)C(CC[C@]2(C)O)C2CCC(COC)=C(CCC)C12
InChIInChI=1S/C23H38O2/c1-6-8-16-14-22(3)20(12-13-23(22,4)24)19-11-10-17(15-25-5)18(9-7-2)21(16)19/h6,16,19-21,24H,1,7-15H2,2-5H3/t16?,19?,20?,21?,22?,23-/m0/s1
InChIKeyWQIBUBDSKBQZBI-OGCWYWTRSA-N
MW346.56 g/mol
LogP5.52
Rot. Bonds6

About (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol

(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol (PubChem CID 142047711) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol.

Molecular Properties

Compound Name(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol
PubChem CID142047711
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol
SMILESC=CCC1CC2(C)C(CC[C@]2(C)O)C2CCC(COC)=C(CCC)C12
InChIInChI=1S/C23H38O2/c1-6-8-16-14-22(3)20(12-13-23(22,4)24)19-11-10-17(15-25-5)18(9-7-2)21(16)19/h6,16,19-21,24H,1,7-15H2,2-5H3/t16?,19?,20?,21?,22?,23-/m0/s1
InChIKeyWQIBUBDSKBQZBI-OGCWYWTRSA-N
XLogP5.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol with MolForge

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Related Compounds

ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 142111713
(3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 87983764
(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 67970739
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate
CID 50990191
(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
10,13,17-trimethyl-2-methylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 3780537
(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 70401423
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol?
The IUPAC name of (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol (CID 142047711) is (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol.
What is the SMILES notation for (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol?
The canonical SMILES for (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol is C=CCC1CC2(C)C(CC[C@]2(C)O)C2CCC(COC)=C(CCC)C12.
What is the InChIKey of (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol?
The InChIKey is WQIBUBDSKBQZBI-OGCWYWTRSA-N. The full InChI is InChI=1S/C23H38O2/c1-6-8-16-14-22(3)20(12-13-23(22,4)24)19-11-10-17(15-25-5)18(9-7-2)21(16)19/h6,16,19-21,24H,1,7-15H2,2-5H3/t16?,19?,20?,21?,22?,23-/m0/s1.
What are the key properties of (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol?
(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol has a molecular weight of 346.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol is sourced from PubChem (CID 142047711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).