(3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one

C11H16O3 — CID 139049675

IUPAC(3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one
SMILESCC1(C)C=CC[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C11H16O3/c1-10(2)5-4-6-11(3)8(13-10)7-9(12)14-11/h4-5,8H,6-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyXOKLLUMKIIMVJS-KWQFWETISA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds

About (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one

(3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 139049675) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID139049675
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one
SMILESCC1(C)C=CC[C@]2(C)OC(=O)C[C@@H]2O1
InChIInChI=1S/C11H16O3/c1-10(2)5-4-6-11(3)8(13-10)7-9(12)14-11/h4-5,8H,6-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyXOKLLUMKIIMVJS-KWQFWETISA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one with MolForge

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Related Compounds

(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 134900192
(3aS,8aS)-5,5,8a-trimethyl-3a,6-dihydro-3H-furo[3,2-b]oxepin-2-one
CID 139049676
Trans-8-acetoxy-3-methyldodec-cis-6-en-4-olide
CID 101251215
[(Z,4R)-1-[(2S,3R)-3-methyl-5-oxooxolan-2-yl]oct-2-en-4-yl] acetate
CID 163033176
Tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22619005
[(E)-1-[(2S,3R)-3-methyl-5-oxooxolan-2-yl]oct-2-en-4-yl] acetate
CID 11000060
1-(3-Methyl-5-oxooxolan-2-yl)oct-2-en-4-yl acetate
CID 85361655
(3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one
CID 132606584

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one (CID 139049675) is (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one is CC1(C)C=CC[C@]2(C)OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is XOKLLUMKIIMVJS-KWQFWETISA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)5-4-6-11(3)8(13-10)7-9(12)14-11/h4-5,8H,6-7H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
(3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 139049675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).