(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

C15H25BrO — CID 163005938

IUPAC(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)=C[C@H]1CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C15H25BrO/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,17H,5-8H2,1-4H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyNEJWBGSUEYGAGE-GZBLMMOJSA-N
MW301.27 g/mol
LogP4.29
Rot. Bonds1

About (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 163005938) has the molecular formula C15H25BrO and a molecular weight of 301.27 g/mol. Its IUPAC name is (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID163005938
Molecular FormulaC15H25BrO
Molecular Weight301.27 g/mol
Exact Mass300.11
IUPAC Name(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)=C[C@H]1CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C15H25BrO/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,17H,5-8H2,1-4H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyNEJWBGSUEYGAGE-GZBLMMOJSA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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Related Compounds

(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 23247389
(3R,4R,7S,7aS)-7-bromo-3-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 23424667
(1R,4S,4aS,8R,8aS)-4-bromo-8-chloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 23425306
5-bromo-4,8-dimethyl-15-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
CID 75182968
(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 163108210
(1R,4S,5S,8R,9S,10S,12S,13S,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
CID 46216819
(1S,4R,4aS,4bS,5S,8R,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,5,8,9,10-octahydro-1H-phenanthrene-4,5-diol
CID 46231391
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
(1S,2R,4aS,6S,8aS)-6-bromo-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162908153
(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
CID 71507798
cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
CID 129404972
1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
CID 102588819

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (CID 163005938) is (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is CC(C)=C[C@H]1CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]12.
What is the InChIKey of (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is NEJWBGSUEYGAGE-GZBLMMOJSA-N. The full InChI is InChI=1S/C15H25BrO/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,17H,5-8H2,1-4H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 301.27 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 163005938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).