[5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate

C20H25BrO3 — CID 10524606

IUPAC[5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate
SMILESC=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIInChI=1S/C20H25BrO3/c1-12-7-8-20(4,5)16(13(12)2)9-15-10-19(23-6)17(21)11-18(15)24-14(3)22/h7,10-11,16H,2,8-9H2,1,3-6H3/t16-/m1/s1
InChIKeyZVQZJGGVFKLMKX-MRXNPFEDSA-N
MW393.32 g/mol
LogP5.47
Rot. Bonds4

About [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate

[5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate (PubChem CID 10524606) has the molecular formula C20H25BrO3 and a molecular weight of 393.32 g/mol. Its IUPAC name is [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate
PubChem CID10524606
Molecular FormulaC20H25BrO3
Molecular Weight393.32 g/mol
Exact Mass392.10
IUPAC Name[5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate
SMILESC=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIInChI=1S/C20H25BrO3/c1-12-7-8-20(4,5)16(13(12)2)9-15-10-19(23-6)17(21)11-18(15)24-14(3)22/h7,10-11,16H,2,8-9H2,1,3-6H3/t16-/m1/s1
InChIKeyZVQZJGGVFKLMKX-MRXNPFEDSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.32
LogP ≤ 55.47
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-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate?
The IUPAC name of [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate (CID 10524606) is [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate.
What is the SMILES notation for [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate?
The canonical SMILES for [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate is C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate?
The InChIKey is ZVQZJGGVFKLMKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25BrO3/c1-12-7-8-20(4,5)16(13(12)2)9-15-10-19(23-6)17(21)11-18(15)24-14(3)22/h7,10-11,16H,2,8-9H2,1,3-6H3/t16-/m1/s1.
What are the key properties of [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate?
[5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate has a molecular weight of 393.32 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-methoxy-2-[[(1S)-3,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl]methyl]phenyl] acetate is sourced from PubChem (CID 10524606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).