(1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C22H28O5 — CID 101436868

IUPAC(1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCCCC(=O)[C@@]12O[C@@](OC)(C[C@@H]1OC1CCCCC1)c1ccccc1C2=O
InChIInChI=1S/C22H28O5/c1-3-9-18(23)22-19(26-15-10-5-4-6-11-15)14-21(25-2,27-22)17-13-8-7-12-16(17)20(22)24/h7-8,12-13,15,19H,3-6,9-11,14H2,1-2H3/t19-,21-,22+/m0/s1
InChIKeyAHYVGJBVDARGLM-ILWGZMRPSA-N
MW372.46 g/mol
LogP3.93
Rot. Bonds6

About (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 101436868) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID101436868
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCCCC(=O)[C@@]12O[C@@](OC)(C[C@@H]1OC1CCCCC1)c1ccccc1C2=O
InChIInChI=1S/C22H28O5/c1-3-9-18(23)22-19(26-15-10-5-4-6-11-15)14-21(25-2,27-22)17-13-8-7-12-16(17)20(22)24/h7-8,12-13,15,19H,3-6,9-11,14H2,1-2H3/t19-,21-,22+/m0/s1
InChIKeyAHYVGJBVDARGLM-ILWGZMRPSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 101436868) is (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CCCC(=O)[C@@]12O[C@@](OC)(C[C@@H]1OC1CCCCC1)c1ccccc1C2=O.
What is the InChIKey of (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is AHYVGJBVDARGLM-ILWGZMRPSA-N. The full InChI is InChI=1S/C22H28O5/c1-3-9-18(23)22-19(26-15-10-5-4-6-11-15)14-21(25-2,27-22)17-13-8-7-12-16(17)20(22)24/h7-8,12-13,15,19H,3-6,9-11,14H2,1-2H3/t19-,21-,22+/m0/s1.
What are the key properties of (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 372.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-9-butanoyl-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 101436868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).