(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C19H33BrO — CID 90787147

IUPAC(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC[C@@H](CCCC(C)(C)O)C1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C19H33BrO/c1-14(7-5-11-18(2,3)21)16-9-10-17-15(13-20)8-6-12-19(16,17)4/h13-14,16-17,21H,5-12H2,1-4H3/t14-,16?,17?,19+/m0/s1
InChIKeyDALBGOBYZVCRCK-RFXRWBHQSA-N
MW357.38 g/mol
LogP6.06
Rot. Bonds5

About (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 90787147) has the molecular formula C19H33BrO and a molecular weight of 357.38 g/mol. Its IUPAC name is (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID90787147
Molecular FormulaC19H33BrO
Molecular Weight357.38 g/mol
Exact Mass356.17
IUPAC Name(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC[C@@H](CCCC(C)(C)O)C1CCC2C(=CBr)CCC[C@@]21C
InChIInChI=1S/C19H33BrO/c1-14(7-5-11-18(2,3)21)16-9-10-17-15(13-20)8-6-12-19(16,17)4/h13-14,16-17,21H,5-12H2,1-4H3/t14-,16?,17?,19+/m0/s1
InChIKeyDALBGOBYZVCRCK-RFXRWBHQSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 54226923
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
cis-(1S,3Z,4R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 20839694
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
CID 70184862
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163935555

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 90787147) is (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C[C@@H](CCCC(C)(C)O)C1CCC2C(=CBr)CCC[C@@]21C.
What is the InChIKey of (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is DALBGOBYZVCRCK-RFXRWBHQSA-N. The full InChI is InChI=1S/C19H33BrO/c1-14(7-5-11-18(2,3)21)16-9-10-17-15(13-20)8-6-12-19(16,17)4/h13-14,16-17,21H,5-12H2,1-4H3/t14-,16?,17?,19+/m0/s1.
What are the key properties of (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 357.38 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 90787147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).