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

C11H16O3 — CID 132606584

IUPAC(3aR,8aR)-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-/m1/s1
InChIKeyXOKLLUMKIIMVJS-LDYMZIIASA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds

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

(3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 132606584) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID132606584
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,8aR)-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-/m1/s1
InChIKeyXOKLLUMKIIMVJS-LDYMZIIASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one (CID 132606584) is (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for (3aR,8aR)-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 (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is XOKLLUMKIIMVJS-LDYMZIIASA-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-/m1/s1.
What are the key properties of (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one?
(3aR,8aR)-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 (3aR,8aR)-5,5,8a-trimethyl-3a,8-dihydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 132606584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).