(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde

C9H10O4 — CID 89088865

IUPAC(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde
SMILESO=C[C@@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C9H10O4/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h4-7H,1-3H2/t5-,6+,7-/m1/s1
InChIKeyWBWOUTURYQUQQP-DSYKOEDSSA-N
MW182.17 g/mol
LogP0.30
Rot. Bonds1

About (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde

(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde (PubChem CID 89088865) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde
PubChem CID89088865
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde
SMILESO=C[C@@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C9H10O4/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h4-7H,1-3H2/t5-,6+,7-/m1/s1
InChIKeyWBWOUTURYQUQQP-DSYKOEDSSA-N
XLogP0.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde?
The IUPAC name of (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde (CID 89088865) is (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde.
What is the SMILES notation for (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde?
The canonical SMILES for (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde is O=C[C@@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde?
The InChIKey is WBWOUTURYQUQQP-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H10O4/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h4-7H,1-3H2/t5-,6+,7-/m1/s1.
What are the key properties of (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde?
(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde has a molecular weight of 182.17 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde is sourced from PubChem (CID 89088865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).