9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one

C26H26O6 — CID 165039991

IUPAC9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one
SMILESCc1ccc(-c2coc3c4c(c(CC5OC5(C)C)c(O)c3c2=O)OC(C)(C)C2OC42)cc1
InChIInChI=1S/C26H26O6/c1-12-6-8-13(9-7-12)15-11-29-22-17(20(15)28)19(27)14(10-16-25(2,3)31-16)21-18(22)23-24(30-23)26(4,5)32-21/h6-9,11,16,23-24,27H,10H2,1-5H3
InChIKeyRQKQWLZUKJAALI-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.80
Rot. Bonds3

About 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one

9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one (PubChem CID 165039991) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one.

Molecular Properties

Compound Name9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one
PubChem CID165039991
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one
SMILESCc1ccc(-c2coc3c4c(c(CC5OC5(C)C)c(O)c3c2=O)OC(C)(C)C2OC42)cc1
InChIInChI=1S/C26H26O6/c1-12-6-8-13(9-7-12)15-11-29-22-17(20(15)28)19(27)14(10-16-25(2,3)31-16)21-18(22)23-24(30-23)26(4,5)32-21/h6-9,11,16,23-24,27H,10H2,1-5H3
InChIKeyRQKQWLZUKJAALI-UHFFFAOYSA-N
XLogP4.80
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one?
The IUPAC name of 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one (CID 165039991) is 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one.
What is the SMILES notation for 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one?
The canonical SMILES for 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one is Cc1ccc(-c2coc3c4c(c(CC5OC5(C)C)c(O)c3c2=O)OC(C)(C)C2OC42)cc1.
What is the InChIKey of 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one?
The InChIKey is RQKQWLZUKJAALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-12-6-8-13(9-7-12)15-11-29-22-17(20(15)28)19(27)14(10-16-25(2,3)31-16)21-18(22)23-24(30-23)26(4,5)32-21/h6-9,11,16,23-24,27H,10H2,1-5H3.
What are the key properties of 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one?
9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one has a molecular weight of 434.49 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-5-(4-methylphenyl)-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one is sourced from PubChem (CID 165039991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).