(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one

C11H16O2 — CID 101270909

IUPAC(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one
SMILESO=C1CCC/C=C\C[C@H]2COC[C@@H]12
InChIInChI=1S/C11H16O2/c12-11-6-4-2-1-3-5-9-7-13-8-10(9)11/h1,3,9-10H,2,4-8H2/b3-1-/t9-,10+/m0/s1
InChIKeyZVNXSPHFMZXQRC-PSMNYDHOSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds

About (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one

(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one (PubChem CID 101270909) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one.

Molecular Properties

Compound Name(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one
PubChem CID101270909
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one
SMILESO=C1CCC/C=C\C[C@H]2COC[C@@H]12
InChIInChI=1S/C11H16O2/c12-11-6-4-2-1-3-5-9-7-13-8-10(9)11/h1,3,9-10H,2,4-8H2/b3-1-/t9-,10+/m0/s1
InChIKeyZVNXSPHFMZXQRC-PSMNYDHOSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one with MolForge

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Related Compounds

Tetrahydrobenzofuran-4(5h)-one
CID 141011917
(3aR,8Z,9aS)-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]furan-5-one
CID 101073213
trans-7-Methoxymethyl-2-menthen-6-one
CID 129802683
(3aR,8Z,9aS)-9a-methyl-1,3,3a,4,6,7-hexahydrocycloocta[c]furan-5-one
CID 139250210
(3aR,8Z,9aS)-3a-methyl-1,3,4,6,7,9a-hexahydrocycloocta[c]furan-5-one
CID 139250211
1-(5,5-Dimethyloxolan-3-yl)but-3-en-1-one
CID 23384679
2-Bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone
CID 59061025
(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one
CID 59419979
1-[(3R)-5,5-dimethyloxolan-3-yl]but-3-en-1-one
CID 59911222
1-(3,4-Dimethyloxolan-2-yl)icos-11-en-3-one
CID 72279322
(E)-1-[(3S)-oxolan-3-yl]hex-4-en-2-one
CID 122546436
(8E)-3-oxabicyclo[11.3.0]hexadeca-8,14-diene-6,16-dione
CID 130455178

Frequently Asked Questions

What is the IUPAC name of (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one?
The IUPAC name of (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one (CID 101270909) is (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one.
What is the SMILES notation for (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one?
The canonical SMILES for (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one is O=C1CCC/C=C\C[C@H]2COC[C@@H]12.
What is the InChIKey of (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one?
The InChIKey is ZVNXSPHFMZXQRC-PSMNYDHOSA-N. The full InChI is InChI=1S/C11H16O2/c12-11-6-4-2-1-3-5-9-7-13-8-10(9)11/h1,3,9-10H,2,4-8H2/b3-1-/t9-,10+/m0/s1.
What are the key properties of (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one?
(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one is sourced from PubChem (CID 101270909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).