(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one

C25H20O4 — CID 1267888

IUPAC(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
SMILESCC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20O4/c1-14-8-10-17(11-9-14)22(27)24(3)21-20-18-7-5-4-6-16(18)12-13-19(20)29-23(28)25(21,24)15(2)26/h4-13,21H,1-3H3/t21-,24-,25+/m0/s1
InChIKeyCOLOXOVVOKQLDC-GVXSCFBNSA-N
MW384.43 g/mol
LogP4.63
Rot. Bonds3

About (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one

(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one (PubChem CID 1267888) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one.

Molecular Properties

Compound Name(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
PubChem CID1267888
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
SMILESCC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20O4/c1-14-8-10-17(11-9-14)22(27)24(3)21-20-18-7-5-4-6-16(18)12-13-19(20)29-23(28)25(21,24)15(2)26/h4-13,21H,1-3H3/t21-,24-,25+/m0/s1
InChIKeyCOLOXOVVOKQLDC-GVXSCFBNSA-N
XLogP4.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one with MolForge

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Related Compounds

(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 124767255
methyl (13S,14R,15S)-14-methyl-14-(4-methylbenzoyl)-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1265812
(13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 98653843
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 98060627
methyl (13R,14S,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1315635
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984

Frequently Asked Questions

What is the IUPAC name of (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
The IUPAC name of (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one (CID 1267888) is (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one.
What is the SMILES notation for (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
The canonical SMILES for (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one is CC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
The InChIKey is COLOXOVVOKQLDC-GVXSCFBNSA-N. The full InChI is InChI=1S/C25H20O4/c1-14-8-10-17(11-9-14)22(27)24(3)21-20-18-7-5-4-6-16(18)12-13-19(20)29-23(28)25(21,24)15(2)26/h4-13,21H,1-3H3/t21-,24-,25+/m0/s1.
What are the key properties of (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one has a molecular weight of 384.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one is sourced from PubChem (CID 1267888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).