3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one

C9H14O2 — CID 12654980

IUPAC3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
SMILESO=C1CC2CCCCCC2O1
InChIInChI=1S/C9H14O2/c10-9-6-7-4-2-1-3-5-8(7)11-9/h7-8H,1-6H2
InChIKeyBLYGHAHUKQLNAC-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.88
Rot. Bonds

About 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one

3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one (PubChem CID 12654980) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
PubChem CID12654980
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
SMILESO=C1CC2CCCCCC2O1
InChIInChI=1S/C9H14O2/c10-9-6-7-4-2-1-3-5-8(7)11-9/h7-8H,1-6H2
InChIKeyBLYGHAHUKQLNAC-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-
CID 11105597
10-Methylundecan-4-olide
CID 21778194
10-Methyldodecan-4-olide
CID 21778195
5-Butyl-4-methyldihydro-2(3H)-furanone, cis-(-)-
CID 11094871
2(3H)-Furanone, dihydro-5-(5-methoxy-1,5-dimethylhexyl)-
CID 108532
Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone
CID 110667

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
The IUPAC name of 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one (CID 12654980) is 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
The canonical SMILES for 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one is O=C1CC2CCCCCC2O1.
What is the InChIKey of 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
The InChIKey is BLYGHAHUKQLNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-9-6-7-4-2-1-3-5-8(7)11-9/h7-8H,1-6H2.
What are the key properties of 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one?
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 12654980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).