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

C12H21BrO2 — CID 23247389

IUPAC(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESC[C@]12CC[C@H](CO)[C@@H]1[C@](C)(O)CC[C@@H]2Br
InChIInChI=1S/C12H21BrO2/c1-11-5-3-8(7-14)10(11)12(2,15)6-4-9(11)13/h8-10,14-15H,3-7H2,1-2H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyCBUFGDQCEKAWAF-YBXAARCKSA-N
MW277.20 g/mol
LogP2.32
Rot. Bonds1

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

(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 23247389) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID23247389
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESC[C@]12CC[C@H](CO)[C@@H]1[C@](C)(O)CC[C@@H]2Br
InChIInChI=1S/C12H21BrO2/c1-11-5-3-8(7-14)10(11)12(2,15)6-4-9(11)13/h8-10,14-15H,3-7H2,1-2H3/t8-,9+,10+,11-,12-/m1/s1
InChIKeyCBUFGDQCEKAWAF-YBXAARCKSA-N
XLogP2.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
(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
(1S,2R,3R)-3-(2-hydroxyethyl)-2-(hydroxymethyl)-1-methylcyclopentan-1-ol
CID 53483796
5-bromo-4,8-dimethyl-15-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
CID 75182968
(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
(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,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
(1R,4S,4aS,5R,6S,8aR)-6-[(2S)-1-hydroxypropan-2-yl]-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 14110902
cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
CID 129404972
2-(hydroxymethyl)-1,3,3,4-tetramethylcyclohexan-1-ol
CID 121221918

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (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) is (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is C[C@]12CC[C@H](CO)[C@@H]1[C@](C)(O)CC[C@@H]2Br.
What is the InChIKey of (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is CBUFGDQCEKAWAF-YBXAARCKSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-11-5-3-8(7-14)10(11)12(2,15)6-4-9(11)13/h8-10,14-15H,3-7H2,1-2H3/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
(3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 277.20 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,7S,7aS)-7-bromo-3-(hydroxymethyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 23247389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).