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

C20H26O5 — CID 23642773

IUPAC(1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCCCCO[C@H]1C[C@]2(OC)O[C@@]1(C(=O)CCC)C(=O)c1ccccc12
InChIInChI=1S/C20H26O5/c1-4-6-12-24-17-13-19(23-3)15-11-8-7-10-14(15)18(22)20(17,25-19)16(21)9-5-2/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3/t17-,19-,20+/m0/s1
InChIKeyCFILHDXLYXZGKL-YSIASYRMSA-N
MW346.42 g/mol
LogP3.40
Rot. Bonds8

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

(1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 23642773) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,9S,10S)-9-butanoyl-10-butoxy-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-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID23642773
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCCCCO[C@H]1C[C@]2(OC)O[C@@]1(C(=O)CCC)C(=O)c1ccccc12
InChIInChI=1S/C20H26O5/c1-4-6-12-24-17-13-19(23-3)15-11-8-7-10-14(15)18(22)20(17,25-19)16(21)9-5-2/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3/t17-,19-,20+/m0/s1
InChIKeyCFILHDXLYXZGKL-YSIASYRMSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-10-butoxy-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-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 23642773) is (1S,9S,10S)-9-butanoyl-10-butoxy-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-butoxy-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-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CCCCO[C@H]1C[C@]2(OC)O[C@@]1(C(=O)CCC)C(=O)c1ccccc12.
What is the InChIKey of (1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is CFILHDXLYXZGKL-YSIASYRMSA-N. The full InChI is InChI=1S/C20H26O5/c1-4-6-12-24-17-13-19(23-3)15-11-8-7-10-14(15)18(22)20(17,25-19)16(21)9-5-2/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3/t17-,19-,20+/m0/s1.
What are the key properties of (1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9S,10S)-9-butanoyl-10-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 346.42 g/mol, XLogP of 3.40, 8 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-butoxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 23642773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).