1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

C13H14O4 — CID 10036992

IUPAC1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESC=C(CO)[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1
InChIInChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1
InChIKeyKPJMESMRKLJVPB-LBPRGKRZSA-N
MW234.25 g/mol
LogP1.45
Rot. Bonds3

About 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone (PubChem CID 10036992) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID10036992
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESC=C(CO)[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1
InChIInChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1
InChIKeyKPJMESMRKLJVPB-LBPRGKRZSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
CID 137018770
methyl (2S)-2-[(2S)-6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propanoate
CID 162904568
ethyl 5-(2-fluorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 13343691
2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate
CID 45360030
ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate
CID 14541235
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate
CID 163157267
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
5,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran
CID 86231271
(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol
CID 26087917
1-[(2R)-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 163025271
[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698351

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone (CID 10036992) is 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone is C=C(CO)[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1.
What is the InChIKey of 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The InChIKey is KPJMESMRKLJVPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone has a molecular weight of 234.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 10036992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).