(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C10H14O2 — CID 44566803

IUPAC(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC1=C2CCCCC[C@@H]2OC1=O
InChIInChI=1S/C10H14O2/c1-7-8-5-3-2-4-6-9(8)12-10(7)11/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyUUCKKNURKAQCOB-VIFPVBQESA-N
MW166.22 g/mol
LogP2.19
Rot. Bonds

About (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 44566803) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID44566803
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC1=C2CCCCC[C@@H]2OC1=O
InChIInChI=1S/C10H14O2/c1-7-8-5-3-2-4-6-9(8)12-10(7)11/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyUUCKKNURKAQCOB-VIFPVBQESA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 44566803) is (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one is CC1=C2CCCCC[C@@H]2OC1=O.
What is the InChIKey of (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is UUCKKNURKAQCOB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O2/c1-7-8-5-3-2-4-6-9(8)12-10(7)11/h9H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 44566803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).