(E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid

C15H22O3 — CID 139583488

IUPAC(E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid
SMILESCC1=C[C@@H]2O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-4-6-12-11(3)13(18-14(12)8-9)7-5-10(2)15(16)17/h5,8,11-14H,4,6-7H2,1-3H3,(H,16,17)/b10-5+/t11-,12-,13-,14-/m0/s1
InChIKeyACWHPYSUDDTJQF-MBAHPQJTSA-N
MW250.34 g/mol
LogP3.17
Rot. Bonds3

About (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid

(E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid (PubChem CID 139583488) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid
PubChem CID139583488
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid
SMILESCC1=C[C@@H]2O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-9-4-6-12-11(3)13(18-14(12)8-9)7-5-10(2)15(16)17/h5,8,11-14H,4,6-7H2,1-3H3,(H,16,17)/b10-5+/t11-,12-,13-,14-/m0/s1
InChIKeyACWHPYSUDDTJQF-MBAHPQJTSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid (CID 139583488) is (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid is CC1=C[C@@H]2O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid?
The InChIKey is ACWHPYSUDDTJQF-MBAHPQJTSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-6-12-11(3)13(18-14(12)8-9)7-5-10(2)15(16)17/h5,8,11-14H,4,6-7H2,1-3H3,(H,16,17)/b10-5+/t11-,12-,13-,14-/m0/s1.
What are the key properties of (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid?
(E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 139583488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).