[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate

C18H26O4 — CID 5321813

IUPAC[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
SMILESCC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(C)OC(=O)C[C@H]2C1(C)C
InChIInChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14+,18+/m0/s1
InChIKeyCCDSUOOQSHYTJB-PMUMKWKESA-N
MW306.40 g/mol
LogP3.56
Rot. Bonds3

About [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate

[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate (PubChem CID 5321813) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
PubChem CID5321813
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
SMILESCC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(C)OC(=O)C[C@H]2C1(C)C
InChIInChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14+,18+/m0/s1
InChIKeyCCDSUOOQSHYTJB-PMUMKWKESA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
The IUPAC name of [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate (CID 5321813) is [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate.
What is the SMILES notation for [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
The canonical SMILES for [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate is CC(C)=C(C)CC(=O)O[C@@H]1C=C[C@@]2(C)OC(=O)C[C@H]2C1(C)C.
What is the InChIKey of [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
The InChIKey is CCDSUOOQSHYTJB-PMUMKWKESA-N. The full InChI is InChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14+,18+/m0/s1.
What are the key properties of [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate?
[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate is sourced from PubChem (CID 5321813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).