(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one

C11H16O2 — CID 10773717

IUPAC(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC[C@H](C)CC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7-3-5-9-8(2)11(12)13-10(9)6-4-7/h7,9-10H,2-6H2,1H3/t7-,9+,10+/m1/s1
InChIKeyYPNHSXBOWJTVIS-JEZHCXPESA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds

About (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one

(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 10773717) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID10773717
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC[C@H](C)CC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7-3-5-9-8(2)11(12)13-10(9)6-4-7/h7,9-10H,2-6H2,1H3/t7-,9+,10+/m1/s1
InChIKeyYPNHSXBOWJTVIS-JEZHCXPESA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one (CID 10773717) is (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one is C=C1C(=O)O[C@H]2CC[C@H](C)CC[C@@H]12.
What is the InChIKey of (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is YPNHSXBOWJTVIS-JEZHCXPESA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-5-9-8(2)11(12)13-10(9)6-4-7/h7,9-10H,2-6H2,1H3/t7-,9+,10+/m1/s1.
What are the key properties of (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one?
(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 10773717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).