7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione

C11H14O5 — CID 139628676

IUPAC7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC(O)C(O)C12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C11H14O5/c1-6(12)8(13)11-5-3-2-4-7(11)9(14)16-10(11)15/h3,5-8,12-13H,2,4H2,1H3
InChIKeyINECHEAHEZUKAA-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.24
Rot. Bonds2

About 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione

7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 139628676) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID139628676
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC(O)C(O)C12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C11H14O5/c1-6(12)8(13)11-5-3-2-4-7(11)9(14)16-10(11)15/h3,5-8,12-13H,2,4H2,1H3
InChIKeyINECHEAHEZUKAA-UHFFFAOYSA-N
XLogP-0.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione
CID 174833706
2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid
CID 139945460
7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol
CID 174833705
(2S)-2-aminopropanoic acid;6-methylcyclohex-2-en-1-one
CID 143687335
4-ethyl-3-hydroxy-3-propan-2-yloxolane-2,5-dione
CID 142762030
7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione
CID 70424130
1-methyl-6-propan-2-ylcyclohex-2-en-1-ol
CID 141289275
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione
CID 91112711
7-methyl-2,9-dioxaspiro[3.6]decane-1,3,8,10-tetrone
CID 91031833
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
6-propan-2-ylcyclohex-2-en-1-one
CID 12657624

Frequently Asked Questions

What is the IUPAC name of 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione (CID 139628676) is 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione is CC(O)C(O)C12C=CCCC1C(=O)OC2=O.
What is the InChIKey of 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is INECHEAHEZUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(12)8(13)11-5-3-2-4-7(11)9(14)16-10(11)15/h3,5-8,12-13H,2,4H2,1H3.
What are the key properties of 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 226.23 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 139628676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).