4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol

C15H22Br2O — CID 101272807

IUPAC4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol
SMILESC=C1[C@@H](Br)C[C@H](Br)C(C)(C)[C@@H]1C1C=CC(C)(O)C1
InChIInChI=1S/C15H22Br2O/c1-9-11(16)7-12(17)14(2,3)13(9)10-5-6-15(4,18)8-10/h5-6,10-13,18H,1,7-8H2,2-4H3/t10?,11-,12-,13-,15?/m0/s1
InChIKeyDDQMZNUBSGGNSY-XWRJPITESA-N
MW378.15 g/mol
LogP4.44
Rot. Bonds1

About 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol

4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol (PubChem CID 101272807) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol
PubChem CID101272807
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol
SMILESC=C1[C@@H](Br)C[C@H](Br)C(C)(C)[C@@H]1C1C=CC(C)(O)C1
InChIInChI=1S/C15H22Br2O/c1-9-11(16)7-12(17)14(2,3)13(9)10-5-6-15(4,18)8-10/h5-6,10-13,18H,1,7-8H2,2-4H3/t10?,11-,12-,13-,15?/m0/s1
InChIKeyDDQMZNUBSGGNSY-XWRJPITESA-N
XLogP4.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 54.44
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 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol with MolForge

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Related Compounds

(1R,3R,6S)-3,6-dimethylcyclohex-4-ene-1,3-diol
CID 14661581
1-methylcyclopent-4-ene-1,3-diol
CID 14083582
2,2,4-trimethyl-3-methylidenebicyclo[3.2.1]oct-6-ene
CID 12616171
1-methyl-4-(2-methylcyclopropyl)cyclohex-2-en-1-ol
CID 123761074
3a-hydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 73025693
(4S)-1,4-dimethylcyclohex-2-en-1-ol
CID 89083200
4-(5-bromo-2,2,3-trimethyl-6-methylidenecyclohexyl)-3-methylbutan-2-one
CID 20531483
(3-bromo-2,2-dimethylcyclobutyl)oxybenzene
CID 66346516
(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 139587067
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
[(1S,2R)-2-bromo-1-methylcyclopropyl]methanamine
CID 124706809
(4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[f]chromen-1-one
CID 139590440

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol?
The IUPAC name of 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol (CID 101272807) is 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol.
What is the SMILES notation for 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol?
The canonical SMILES for 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol is C=C1[C@@H](Br)C[C@H](Br)C(C)(C)[C@@H]1C1C=CC(C)(O)C1.
What is the InChIKey of 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol?
The InChIKey is DDQMZNUBSGGNSY-XWRJPITESA-N. The full InChI is InChI=1S/C15H22Br2O/c1-9-11(16)7-12(17)14(2,3)13(9)10-5-6-15(4,18)8-10/h5-6,10-13,18H,1,7-8H2,2-4H3/t10?,11-,12-,13-,15?/m0/s1.
What are the key properties of 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol?
4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol has a molecular weight of 378.15 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-1-methylcyclopent-2-en-1-ol is sourced from PubChem (CID 101272807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).