[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate

C34H35NO8 — CID 71600357

IUPAC[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate
SMILESCOc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)ccc1OC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C34H35NO8/c1-33(2)15-22(36)30(23(37)16-33)29(31-24(38)17-34(3,4)18-25(31)39)20-11-12-26(28(13-20)41-5)42-32(40)21-14-27(43-35-21)19-9-7-6-8-10-19/h6-14,29,36,38H,15-18H2,1-5H3
InChIKeyBBPRJXTXYVUDAV-UHFFFAOYSA-N
MW585.65 g/mol
LogP7.06
Rot. Bonds7

About [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate

[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate (PubChem CID 71600357) has the molecular formula C34H35NO8 and a molecular weight of 585.65 g/mol. Its IUPAC name is [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate
PubChem CID71600357
Molecular FormulaC34H35NO8
Molecular Weight585.65 g/mol
Exact Mass585.24
IUPAC Name[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate
SMILESCOc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)ccc1OC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C34H35NO8/c1-33(2)15-22(36)30(23(37)16-33)29(31-24(38)17-34(3,4)18-25(31)39)20-11-12-26(28(13-20)41-5)42-32(40)21-14-27(43-35-21)19-9-7-6-8-10-19/h6-14,29,36,38H,15-18H2,1-5H3
InChIKeyBBPRJXTXYVUDAV-UHFFFAOYSA-N
XLogP7.06
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate?
The IUPAC name of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate (CID 71600357) is [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate is COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)ccc1OC(=O)c1cc(-c2ccccc2)on1.
What is the InChIKey of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate?
The InChIKey is BBPRJXTXYVUDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO8/c1-33(2)15-22(36)30(23(37)16-33)29(31-24(38)17-34(3,4)18-25(31)39)20-11-12-26(28(13-20)41-5)42-32(40)21-14-27(43-35-21)19-9-7-6-8-10-19/h6-14,29,36,38H,15-18H2,1-5H3.
What are the key properties of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate?
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate has a molecular weight of 585.65 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-methoxyphenyl] 5-phenyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 71600357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).