(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

C15H25BrO2 — CID 23424667

IUPAC(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
SMILESC=C(C)[C@H](O)C1CC[C@@]2(C)C1[C@](C)(O)CC[C@@H]2Br
InChIInChI=1S/C15H25BrO2/c1-9(2)12(17)10-5-7-14(3)11(16)6-8-15(4,18)13(10)14/h10-13,17-18H,1,5-8H2,2-4H3/t10?,11-,12-,13?,14+,15+/m0/s1
InChIKeyCLUMRIQLNFWQES-MWYNGGTGSA-N
MW317.27 g/mol
LogP3.26
Rot. Bonds2

About (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

(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 (PubChem CID 23424667) has the molecular formula C15H25BrO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23424667
Molecular FormulaC15H25BrO2
Molecular Weight317.27 g/mol
Exact Mass316.10
IUPAC Name(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
SMILESC=C(C)[C@H](O)C1CC[C@@]2(C)C1[C@](C)(O)CC[C@@H]2Br
InChIInChI=1S/C15H25BrO2/c1-9(2)12(17)10-5-7-14(3)11(16)6-8-15(4,18)13(10)14/h10-13,17-18H,1,5-8H2,2-4H3/t10?,11-,12-,13?,14+,15+/m0/s1
InChIKeyCLUMRIQLNFWQES-MWYNGGTGSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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,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
(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
(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
5-bromo-4,8-dimethyl-15-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
CID 75182968
(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
(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
(1S,2R,3S)-3-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-1,2-dimethylcyclopentan-1-ol
CID 53244060
cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
CID 129404972
1-cyclooctyl-2-methylprop-2-en-1-ol
CID 115817273
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H](O)C1CC[C@@]2(C)C1[C@](C)(O)CC[C@@H]2Br.
What is the InChIKey of (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?
The InChIKey is CLUMRIQLNFWQES-MWYNGGTGSA-N. The full InChI is InChI=1S/C15H25BrO2/c1-9(2)12(17)10-5-7-14(3)11(16)6-8-15(4,18)13(10)14/h10-13,17-18H,1,5-8H2,2-4H3/t10?,11-,12-,13?,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.27 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23424667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).