(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol

C15H24BrClO2 — CID 11843978

IUPAC(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol
SMILESC=C(C)C(O)CCC(=C)[C@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1
InChIInChI=1S/C15H24BrClO2/c1-10(2)12(18)6-5-11(3)15(19)8-7-14(4,16)13(17)9-15/h12-13,18-19H,1,3,5-9H2,2,4H3/t12?,13-,14-,15-/m0/s1
InChIKeyKCTBLUZWVXTOET-WLUIXCMPSA-N
MW351.71 g/mol
LogP3.94
Rot. Bonds5

About (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol

(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol (PubChem CID 11843978) has the molecular formula C15H24BrClO2 and a molecular weight of 351.71 g/mol. Its IUPAC name is (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol
PubChem CID11843978
Molecular FormulaC15H24BrClO2
Molecular Weight351.71 g/mol
Exact Mass350.06
IUPAC Name(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol
SMILESC=C(C)C(O)CCC(=C)[C@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1
InChIInChI=1S/C15H24BrClO2/c1-10(2)12(18)6-5-11(3)15(19)8-7-14(4,16)13(17)9-15/h12-13,18-19H,1,3,5-9H2,2,4H3/t12?,13-,14-,15-/m0/s1
InChIKeyKCTBLUZWVXTOET-WLUIXCMPSA-N
XLogP3.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol (CID 11843978) is (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol is C=C(C)C(O)CCC(=C)[C@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1.
What is the InChIKey of (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol?
The InChIKey is KCTBLUZWVXTOET-WLUIXCMPSA-N. The full InChI is InChI=1S/C15H24BrClO2/c1-10(2)12(18)6-5-11(3)15(19)8-7-14(4,16)13(17)9-15/h12-13,18-19H,1,3,5-9H2,2,4H3/t12?,13-,14-,15-/m0/s1.
What are the key properties of (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol?
(1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol has a molecular weight of 351.71 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 11843978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).