(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one

C10H14O3 — CID 53342411

IUPAC(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one
SMILESCC1(C)OC(=O)[C@H]2C[C@H]3O[C@H]3C[C@H]21
InChIInChI=1S/C10H14O3/c1-10(2)6-4-8-7(12-8)3-5(6)9(11)13-10/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeySZBONFDNEYPDHO-OSMVPFSASA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds

About (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one

(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one (PubChem CID 53342411) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one.

Molecular Properties

Compound Name(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one
PubChem CID53342411
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one
SMILESCC1(C)OC(=O)[C@H]2C[C@H]3O[C@H]3C[C@H]21
InChIInChI=1S/C10H14O3/c1-10(2)6-4-8-7(12-8)3-5(6)9(11)13-10/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeySZBONFDNEYPDHO-OSMVPFSASA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one?
The IUPAC name of (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one (CID 53342411) is (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one.
What is the SMILES notation for (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one?
The canonical SMILES for (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one is CC1(C)OC(=O)[C@H]2C[C@H]3O[C@H]3C[C@H]21.
What is the InChIKey of (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one?
The InChIKey is SZBONFDNEYPDHO-OSMVPFSASA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)6-4-8-7(12-8)3-5(6)9(11)13-10/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one?
(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one is sourced from PubChem (CID 53342411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).