(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one

C13H20O4 — CID 10911648

IUPAC(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESCOC(CC[C@@]12CC=CC[C@@H]1COC2=O)OC
InChIInChI=1S/C13H20O4/c1-15-11(16-2)6-8-13-7-4-3-5-10(13)9-17-12(13)14/h3-4,10-11H,5-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyBHCJKAPUSXMQKK-MFKMUULPSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds5

About (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one

(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one (PubChem CID 10911648) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
PubChem CID10911648
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESCOC(CC[C@@]12CC=CC[C@@H]1COC2=O)OC
InChIInChI=1S/C13H20O4/c1-15-11(16-2)6-8-13-7-4-3-5-10(13)9-17-12(13)14/h3-4,10-11H,5-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyBHCJKAPUSXMQKK-MFKMUULPSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one (CID 10911648) is (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one is COC(CC[C@@]12CC=CC[C@@H]1COC2=O)OC.
What is the InChIKey of (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is BHCJKAPUSXMQKK-MFKMUULPSA-N. The full InChI is InChI=1S/C13H20O4/c1-15-11(16-2)6-8-13-7-4-3-5-10(13)9-17-12(13)14/h3-4,10-11H,5-9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
(3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 240.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-(3,3-dimethoxypropyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 10911648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).