2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid

C15H18O3 — CID 24867644

IUPAC2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
SMILESC=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C(=O)O
InChIInChI=1S/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)/t12-,15+/m0/s1
InChIKeyVZTBSJNBYKYYRW-SWLSCSKDSA-N
MW246.31 g/mol
LogP3.14
Rot. Bonds3

About 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid

2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 24867644) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID24867644
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
SMILESC=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C(=O)O
InChIInChI=1S/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)/t12-,15+/m0/s1
InChIKeyVZTBSJNBYKYYRW-SWLSCSKDSA-N
XLogP3.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid (CID 24867644) is 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid is C=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C(=O)O.
What is the InChIKey of 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is VZTBSJNBYKYYRW-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)/t12-,15+/m0/s1.
What are the key properties of 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid?
2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 24867644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).