[5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate

C19H23BrO3 — CID 11794088

IUPAC[5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate
SMILESC=C1C=C(C)C[C@@H](C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIInChI=1S/C19H23BrO3/c1-11-6-12(2)16(13(3)7-11)8-15-9-19(22-5)17(20)10-18(15)23-14(4)21/h6,9-10,13,16H,2,7-8H2,1,3-5H3/t13-,16?/m1/s1
InChIKeyIDYFIJMAKRNLNH-JBZHPUCOSA-N
MW379.29 g/mol
LogP5.08
Rot. Bonds4

About [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate

[5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate (PubChem CID 11794088) has the molecular formula C19H23BrO3 and a molecular weight of 379.29 g/mol. Its IUPAC name is [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate
PubChem CID11794088
Molecular FormulaC19H23BrO3
Molecular Weight379.29 g/mol
Exact Mass378.08
IUPAC Name[5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate
SMILESC=C1C=C(C)C[C@@H](C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIInChI=1S/C19H23BrO3/c1-11-6-12(2)16(13(3)7-11)8-15-9-19(22-5)17(20)10-18(15)23-14(4)21/h6,9-10,13,16H,2,7-8H2,1,3-5H3/t13-,16?/m1/s1
InChIKeyIDYFIJMAKRNLNH-JBZHPUCOSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate?
The IUPAC name of [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate (CID 11794088) is [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate.
What is the SMILES notation for [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate?
The canonical SMILES for [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate is C=C1C=C(C)C[C@@H](C)C1Cc1cc(OC)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate?
The InChIKey is IDYFIJMAKRNLNH-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H23BrO3/c1-11-6-12(2)16(13(3)7-11)8-15-9-19(22-5)17(20)10-18(15)23-14(4)21/h6,9-10,13,16H,2,7-8H2,1,3-5H3/t13-,16?/m1/s1.
What are the key properties of [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate?
[5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate has a molecular weight of 379.29 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[(1S,6R)-4,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]-4-methoxyphenyl] acetate is sourced from PubChem (CID 11794088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).