6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate

C36H46O10 — CID 59289826

IUPAC6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(C(=O)C2(O)CCCCC2C(=O)OCCCCCCOC(=O)C2CCCCC2(O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H46O10/c1-43-27-17-13-25(14-18-27)31(37)35(41)21-7-5-11-29(35)33(39)45-23-9-3-4-10-24-46-34(40)30-12-6-8-22-36(30,42)32(38)26-15-19-28(44-2)20-16-26/h13-20,29-30,41-42H,3-12,21-24H2,1-2H3
InChIKeyHNIFARMZGQKOGR-UHFFFAOYSA-N
MW638.75 g/mol
LogP5.26
Rot. Bonds15

About 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate

6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate (PubChem CID 59289826) has the molecular formula C36H46O10 and a molecular weight of 638.75 g/mol. Its IUPAC name is 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
PubChem CID59289826
Molecular FormulaC36H46O10
Molecular Weight638.75 g/mol
Exact Mass638.31
IUPAC Name6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(C(=O)C2(O)CCCCC2C(=O)OCCCCCCOC(=O)C2CCCCC2(O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H46O10/c1-43-27-17-13-25(14-18-27)31(37)35(41)21-7-5-11-29(35)33(39)45-23-9-3-4-10-24-46-34(40)30-12-6-8-22-36(30,42)32(38)26-15-19-28(44-2)20-16-26/h13-20,29-30,41-42H,3-12,21-24H2,1-2H3
InChIKeyHNIFARMZGQKOGR-UHFFFAOYSA-N
XLogP5.26
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The IUPAC name of 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate (CID 59289826) is 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The canonical SMILES for 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate is COc1ccc(C(=O)C2(O)CCCCC2C(=O)OCCCCCCOC(=O)C2CCCCC2(O)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
The InChIKey is HNIFARMZGQKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O10/c1-43-27-17-13-25(14-18-27)31(37)35(41)21-7-5-11-29(35)33(39)45-23-9-3-4-10-24-46-34(40)30-12-6-8-22-36(30,42)32(38)26-15-19-28(44-2)20-16-26/h13-20,29-30,41-42H,3-12,21-24H2,1-2H3.
What are the key properties of 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate?
6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate has a molecular weight of 638.75 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-(4-methoxybenzoyl)cyclohexanecarbonyl]oxyhexyl 2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).