(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

C22H40O2 — CID 142951401

IUPAC(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
SMILESC=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3CCO)CCC12C.CC
InChIInChI=1S/C20H34O2.C2H6/c1-14-4-5-15-12-16(6-9-19(14,15)2)20(3)10-7-18(22)13-17(20)8-11-21;1-2/h15-18,21-22H,1,4-13H2,2-3H3;1-2H3/t15?,16?,17-,18-,19?,20+;/m0./s1
InChIKeyDXZQTFJLFBSYPZ-MGOHUFRQSA-N
MW336.56 g/mol
LogP5.33
Rot. Bonds3

About (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

(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 (PubChem CID 142951401) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142951401
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(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
SMILESC=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3CCO)CCC12C.CC
InChIInChI=1S/C20H34O2.C2H6/c1-14-4-5-15-12-16(6-9-19(14,15)2)20(3)10-7-18(22)13-17(20)8-11-21;1-2/h15-18,21-22H,1,4-13H2,2-3H3;1-2H3/t15?,16?,17-,18-,19?,20+;/m0./s1
InChIKeyDXZQTFJLFBSYPZ-MGOHUFRQSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(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
[(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-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
CID 144706233
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol
CID 144726530
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3CCO)CCC12C.CC.
What is the InChIKey of (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?
The InChIKey is DXZQTFJLFBSYPZ-MGOHUFRQSA-N. The full InChI is InChI=1S/C20H34O2.C2H6/c1-14-4-5-15-12-16(6-9-19(14,15)2)20(3)10-7-18(22)13-17(20)8-11-21;1-2/h15-18,21-22H,1,4-13H2,2-3H3;1-2H3/t15?,16?,17-,18-,19?,20+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 336.56 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142951401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).