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

C23H24O5 — CID 134997227

IUPAC(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCCCC(=O)[C@@]12O[C@@](OC)(C[C@@H]1OCc1ccccc1)c1ccccc1C2=O
InChIInChI=1S/C23H24O5/c1-3-9-19(24)23-20(27-15-16-10-5-4-6-11-16)14-22(26-2,28-23)18-13-8-7-12-17(18)21(23)25/h4-8,10-13,20H,3,9,14-15H2,1-2H3/t20-,22-,23+/m0/s1
InChIKeyYHCBBOPKCVBZSY-ACIOBRDBSA-N
MW380.44 g/mol
LogP3.80
Rot. Bonds7

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

(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 134997227) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID134997227
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCCCC(=O)[C@@]12O[C@@](OC)(C[C@@H]1OCc1ccccc1)c1ccccc1C2=O
InChIInChI=1S/C23H24O5/c1-3-9-19(24)23-20(27-15-16-10-5-4-6-11-16)14-22(26-2,28-23)18-13-8-7-12-17(18)21(23)25/h4-8,10-13,20H,3,9,14-15H2,1-2H3/t20-,22-,23+/m0/s1
InChIKeyYHCBBOPKCVBZSY-ACIOBRDBSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 134997227) is (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-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-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CCCC(=O)[C@@]12O[C@@](OC)(C[C@@H]1OCc1ccccc1)c1ccccc1C2=O.
What is the InChIKey of (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is YHCBBOPKCVBZSY-ACIOBRDBSA-N. The full InChI is InChI=1S/C23H24O5/c1-3-9-19(24)23-20(27-15-16-10-5-4-6-11-16)14-22(26-2,28-23)18-13-8-7-12-17(18)21(23)25/h4-8,10-13,20H,3,9,14-15H2,1-2H3/t20-,22-,23+/m0/s1.
What are the key properties of (1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9S,10S)-9-butanoyl-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 380.44 g/mol, XLogP of 3.80, 7 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-1-methoxy-10-phenylmethoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 134997227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).