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

C22H28O5 — CID 101436869

IUPAC(1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12C[C@H](OC3CCCCC3)[C@@](C(=O)C(C)C)(O1)C(=O)c1ccccc12
InChIInChI=1S/C22H28O5/c1-14(2)19(23)22-18(26-15-9-5-4-6-10-15)13-21(25-3,27-22)17-12-8-7-11-16(17)20(22)24/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3/t18-,21-,22-/m0/s1
InChIKeyUODRSOLSHPKWAB-NYVOZVTQSA-N
MW372.46 g/mol
LogP3.78
Rot. Bonds5

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

(1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 101436869) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID101436869
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12C[C@H](OC3CCCCC3)[C@@](C(=O)C(C)C)(O1)C(=O)c1ccccc12
InChIInChI=1S/C22H28O5/c1-14(2)19(23)22-18(26-15-9-5-4-6-10-15)13-21(25-3,27-22)17-12-8-7-11-16(17)20(22)24/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3/t18-,21-,22-/m0/s1
InChIKeyUODRSOLSHPKWAB-NYVOZVTQSA-N
XLogP3.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.78
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)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 101436869) is (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12C[C@H](OC3CCCCC3)[C@@](C(=O)C(C)C)(O1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is UODRSOLSHPKWAB-NYVOZVTQSA-N. The full InChI is InChI=1S/C22H28O5/c1-14(2)19(23)22-18(26-15-9-5-4-6-10-15)13-21(25-3,27-22)17-12-8-7-11-16(17)20(22)24/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3/t18-,21-,22-/m0/s1.
What are the key properties of (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-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 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-10-cyclohexyloxy-1-methoxy-9-(2-methylpropanoyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 101436869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).