5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol

C17H22Br2O2 — CID 10432143

IUPAC5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
SMILESC=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16+/m0/s1
InChIKeyUHRXKJFPPKYYEC-BLLLJJGKSA-N
MW418.17 g/mol
LogP5.46
Rot. Bonds3

About 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol

5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol (PubChem CID 10432143) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
PubChem CID10432143
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Name5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
SMILESC=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16+/m0/s1
InChIKeyUHRXKJFPPKYYEC-BLLLJJGKSA-N
XLogP5.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.46
H-Bond Donors ≤ 51
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 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
The IUPAC name of 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol (CID 10432143) is 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol.
What is the SMILES notation for 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
The canonical SMILES for 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol is C=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O.
What is the InChIKey of 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
The InChIKey is UHRXKJFPPKYYEC-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16+/m0/s1.
What are the key properties of 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol has a molecular weight of 418.17 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol is sourced from PubChem (CID 10432143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).