(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one

C13H20O2 — CID 11424327

IUPAC(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one
SMILESO=C1CCCCC/C=C/C[C@H]2COC[C@H]12
InChIInChI=1S/C13H20O2/c14-13-8-6-4-2-1-3-5-7-11-9-15-10-12(11)13/h3,5,11-12H,1-2,4,6-10H2/b5-3+/t11-,12-/m0/s1
InChIKeyFKHUBARNOFCSNU-SCBUBVSKSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds

About (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one

(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one (PubChem CID 11424327) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one.

Molecular Properties

Compound Name(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one
PubChem CID11424327
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one
SMILESO=C1CCCCC/C=C/C[C@H]2COC[C@H]12
InChIInChI=1S/C13H20O2/c14-13-8-6-4-2-1-3-5-7-11-9-15-10-12(11)13/h3,5,11-12H,1-2,4,6-10H2/b5-3+/t11-,12-/m0/s1
InChIKeyFKHUBARNOFCSNU-SCBUBVSKSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one?
The IUPAC name of (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one (CID 11424327) is (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one.
What is the SMILES notation for (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one?
The canonical SMILES for (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one is O=C1CCCCC/C=C/C[C@H]2COC[C@H]12.
What is the InChIKey of (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one?
The InChIKey is FKHUBARNOFCSNU-SCBUBVSKSA-N. The full InChI is InChI=1S/C13H20O2/c14-13-8-6-4-2-1-3-5-7-11-9-15-10-12(11)13/h3,5,11-12H,1-2,4,6-10H2/b5-3+/t11-,12-/m0/s1.
What are the key properties of (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one?
(3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10E,12aR)-1,3,3a,5,6,7,8,9,12,12a-decahydrocycloundeca[c]furan-4-one is sourced from PubChem (CID 11424327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).