(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid

C9H10O5 — CID 11041716

IUPAC(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C9H10O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)/t4-,5+,6-/m0/s1
InChIKeyFWHUTKPMCKSUCV-JKUQZMGJSA-N
MW198.17 g/mol
LogP0.19
Rot. Bonds1

About (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid

(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid (PubChem CID 11041716) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
PubChem CID11041716
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2C(=O)OC(=O)[C@H]2C1
InChIInChI=1S/C9H10O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)/t4-,5+,6-/m0/s1
InChIKeyFWHUTKPMCKSUCV-JKUQZMGJSA-N
XLogP0.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
The IUPAC name of (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid (CID 11041716) is (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
The canonical SMILES for (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid is O=C(O)[C@H]1CC[C@H]2C(=O)OC(=O)[C@H]2C1.
What is the InChIKey of (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
The InChIKey is FWHUTKPMCKSUCV-JKUQZMGJSA-N. The full InChI is InChI=1S/C9H10O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)/t4-,5+,6-/m0/s1.
What are the key properties of (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 11041716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).