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

C16H21BrO2 — CID 10805958

IUPAC5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol
SMILESC=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C16H21BrO2/c1-10-5-4-6-11(2)13(10)7-12-8-16(19-3)14(17)9-15(12)18/h8-9,11,13,18H,1,4-7H2,2-3H3/t11-,13-/m1/s1
InChIKeyHXJXFIBSBUSEJX-DGCLKSJQSA-N
MW325.25 g/mol
LogP4.70
Rot. Bonds3

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

5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol (PubChem CID 10805958) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol
PubChem CID10805958
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol
SMILESC=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C16H21BrO2/c1-10-5-4-6-11(2)13(10)7-12-8-16(19-3)14(17)9-15(12)18/h8-9,11,13,18H,1,4-7H2,2-3H3/t11-,13-/m1/s1
InChIKeyHXJXFIBSBUSEJX-DGCLKSJQSA-N
XLogP4.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.70
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,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol?
The IUPAC name of 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol (CID 10805958) is 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol.
What is the SMILES notation for 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol?
The canonical SMILES for 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol is C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol?
The InChIKey is HXJXFIBSBUSEJX-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-10-5-4-6-11(2)13(10)7-12-8-16(19-3)14(17)9-15(12)18/h8-9,11,13,18H,1,4-7H2,2-3H3/t11-,13-/m1/s1.
What are the key properties of 5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol?
5-bromo-4-methoxy-2-[[(1S,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol has a molecular weight of 325.25 g/mol, XLogP of 4.70, 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,2R)-2-methyl-6-methylidenecyclohexyl]methyl]phenol is sourced from PubChem (CID 10805958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).