[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate

C10H10O5 — CID 124920226

IUPAC[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H10O5/c1-5(11)14-7-4-2-3-6-8(7)10(13)15-9(6)12/h2,4,6-8H,3H2,1H3/t6-,7-,8-/m1/s1
InChIKeyBALNPNXUDOUFRL-BWZBUEFSSA-N
MW210.18 g/mol
LogP0.19
Rot. Bonds1

About [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate

[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate (PubChem CID 124920226) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
PubChem CID124920226
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H10O5/c1-5(11)14-7-4-2-3-6-8(7)10(13)15-9(6)12/h2,4,6-8H,3H2,1H3/t6-,7-,8-/m1/s1
InChIKeyBALNPNXUDOUFRL-BWZBUEFSSA-N
XLogP0.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3aS,4S,7aR)-4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11321163
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 153353676
(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 71355610
[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
CID 12966557
[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
CID 71745541
[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate
CID 135045998
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate?
The IUPAC name of [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate (CID 124920226) is [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate?
The canonical SMILES for [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate is CC(=O)O[C@@H]1C=CC[C@H]2C(=O)OC(=O)[C@@H]12.
What is the InChIKey of [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate?
The InChIKey is BALNPNXUDOUFRL-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H10O5/c1-5(11)14-7-4-2-3-6-8(7)10(13)15-9(6)12/h2,4,6-8H,3H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate?
[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate has a molecular weight of 210.18 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate is sourced from PubChem (CID 124920226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).