5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol

C18H25BrO2 — CID 10618033

IUPAC5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol
SMILESC=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C18H25BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h8-9,11,14,20H,2,6-7,10H2,1,3-5H3/t11-,14+/m0/s1
InChIKeyLMHUNJRFYIMKDB-SMDDNHRTSA-N
MW353.30 g/mol
LogP5.33
Rot. Bonds3

About 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol

5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol (PubChem CID 10618033) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol
PubChem CID10618033
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol
SMILESC=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C18H25BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h8-9,11,14,20H,2,6-7,10H2,1,3-5H3/t11-,14+/m0/s1
InChIKeyLMHUNJRFYIMKDB-SMDDNHRTSA-N
XLogP5.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol?
The IUPAC name of 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol (CID 10618033) is 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol.
What is the SMILES notation for 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol?
The canonical SMILES for 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol is C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol?
The InChIKey is LMHUNJRFYIMKDB-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-11-6-12(2)14(18(3,4)10-11)7-13-8-17(21-5)15(19)9-16(13)20/h8-9,11,14,20H,2,6-7,10H2,1,3-5H3/t11-,14+/m0/s1.
What are the key properties of 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol?
5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol has a molecular weight of 353.30 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-[[(1S,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]methyl]phenol is sourced from PubChem (CID 10618033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).