(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol

C24H41NO2 — CID 142951406

IUPAC(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol
SMILESC=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3OCCN3CCCC3)CC[C@]12C
InChIInChI=1S/C24H41NO2/c1-18-6-7-19-16-20(8-10-23(18,19)2)24(3)11-9-21(26)17-22(24)27-15-14-25-12-4-5-13-25/h19-22,26H,1,4-17H2,2-3H3/t19?,20?,21-,22-,23+,24+/m0/s1
InChIKeyQVNVEKOAHONUOG-PQGKTVOSSA-N
MW375.60 g/mol
LogP4.79
Rot. Bonds5

About (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol

(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol (PubChem CID 142951406) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol
PubChem CID142951406
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol
SMILESC=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3OCCN3CCCC3)CC[C@]12C
InChIInChI=1S/C24H41NO2/c1-18-6-7-19-16-20(8-10-23(18,19)2)24(3)11-9-21(26)17-22(24)27-15-14-25-12-4-5-13-25/h19-22,26H,1,4-17H2,2-3H3/t19?,20?,21-,22-,23+,24+/m0/s1
InChIKeyQVNVEKOAHONUOG-PQGKTVOSSA-N
XLogP4.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-hydroxyethyl)-4-methylcyclohexan-1-ol;ethane
CID 142951401
5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838188
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N,2-dimethylpropanamide
CID 144706298
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole
CID 144706247
[(3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexyl] acetate
CID 122536997
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 122536963
[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate
CID 147607440
cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
CID 88981978
10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430834
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 67640432
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol (CID 142951406) is (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol is C=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3OCCN3CCCC3)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol?
The InChIKey is QVNVEKOAHONUOG-PQGKTVOSSA-N. The full InChI is InChI=1S/C24H41NO2/c1-18-6-7-19-16-20(8-10-23(18,19)2)24(3)11-9-21(26)17-22(24)27-15-14-25-12-4-5-13-25/h19-22,26H,1,4-17H2,2-3H3/t19?,20?,21-,22-,23+,24+/m0/s1.
What are the key properties of (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol?
(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol has a molecular weight of 375.60 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol is sourced from PubChem (CID 142951406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).