[5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate

C21H27BrO3 — CID 10501542

IUPAC[5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate
SMILESCOc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
InChIInChI=1S/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
InChIKeyPMLKFXMDGNDNEI-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.70
Rot. Bonds4

About [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate

[5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate (PubChem CID 10501542) has the molecular formula C21H27BrO3 and a molecular weight of 407.35 g/mol. Its IUPAC name is [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate
PubChem CID10501542
Molecular FormulaC21H27BrO3
Molecular Weight407.35 g/mol
Exact Mass406.11
IUPAC Name[5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate
SMILESCOc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
InChIInChI=1S/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3
InChIKeyPMLKFXMDGNDNEI-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate?
The IUPAC name of [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate (CID 10501542) is [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate.
What is the SMILES notation for [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate?
The canonical SMILES for [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate is COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br.
What is the InChIKey of [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate?
The InChIKey is PMLKFXMDGNDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO3/c1-13-11-20(3,4)19(21(12-13)6-7-21)9-15-8-18(24-5)16(22)10-17(15)25-14(2)23/h8,10,12,19H,6-7,9,11H2,1-5H3.
What are the key properties of [5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate?
[5-bromo-4-methoxy-2-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate has a molecular weight of 407.35 g/mol, XLogP of 5.70, 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-[(5,7,7-trimethylspiro[2.5]oct-4-en-8-yl)methyl]phenyl] acetate is sourced from PubChem (CID 10501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).