(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol

C22H36Cl2O3 — CID 129044642

IUPAC(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol
SMILESCCC[C@H]1C[C@@H](O)CC[C@]1(C)C1CC[C@]2(C)C(=C(Cl)Cl)CCC2[C@@H]1OCO
InChIInChI=1S/C22H36Cl2O3/c1-4-5-14-12-15(26)8-10-21(14,2)17-9-11-22(3)16(19(17)27-13-25)6-7-18(22)20(23)24/h14-17,19,25-26H,4-13H2,1-3H3/t14-,15-,16?,17?,19-,21-,22-/m0/s1
InChIKeyVEXYEDJFOGVQJR-JBOLMBOYSA-N
MW419.43 g/mol
LogP5.80
Rot. Bonds5

About (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol

(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol (PubChem CID 129044642) has the molecular formula C22H36Cl2O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol
PubChem CID129044642
Molecular FormulaC22H36Cl2O3
Molecular Weight419.43 g/mol
Exact Mass418.20
IUPAC Name(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol
SMILESCCC[C@H]1C[C@@H](O)CC[C@]1(C)C1CC[C@]2(C)C(=C(Cl)Cl)CCC2[C@@H]1OCO
InChIInChI=1S/C22H36Cl2O3/c1-4-5-14-12-15(26)8-10-21(14,2)17-9-11-22(3)16(19(17)27-13-25)6-7-18(22)20(23)24/h14-17,19,25-26H,4-13H2,1-3H3/t14-,15-,16?,17?,19-,21-,22-/m0/s1
InChIKeyVEXYEDJFOGVQJR-JBOLMBOYSA-N
XLogP5.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 11166706
(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
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
[(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
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90424438
[(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]methylcyanamide
CID 86269918
(2R,6S,7R)-6-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7-(hydroxymethyl)-3,3-dimethyl-1,2,4,5,6,7-hexahydroinden-2-ol
CID 90424172
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 157240409
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423618
(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 11259565

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol (CID 129044642) is (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol is CCC[C@H]1C[C@@H](O)CC[C@]1(C)C1CC[C@]2(C)C(=C(Cl)Cl)CCC2[C@@H]1OCO.
What is the InChIKey of (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol?
The InChIKey is VEXYEDJFOGVQJR-JBOLMBOYSA-N. The full InChI is InChI=1S/C22H36Cl2O3/c1-4-5-14-12-15(26)8-10-21(14,2)17-9-11-22(3)16(19(17)27-13-25)6-7-18(22)20(23)24/h14-17,19,25-26H,4-13H2,1-3H3/t14-,15-,16?,17?,19-,21-,22-/m0/s1.
What are the key properties of (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol?
(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol has a molecular weight of 419.43 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol is sourced from PubChem (CID 129044642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).