2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate

C38H50O10 — CID 68594977

IUPAC2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
SMILESCc1ccc(C(=O)C2(O)CCCCC2C(=O)OCCOCCOCCOC(=O)[C@H]2CCCC[C@]2(O)C(=O)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C38H50O10/c1-25-11-13-29(23-27(25)3)33(39)37(43)15-7-5-9-31(37)35(41)47-21-19-45-17-18-46-20-22-48-36(42)32-10-6-8-16-38(32,44)34(40)30-14-12-26(2)28(4)24-30/h11-14,23-24,31-32,43-44H,5-10,15-22H2,1-4H3/t31-,32?,37-,38?/m1/s1
InChIKeyGHZVKTIOFUCFLD-JNNADQDRSA-N
MW666.81 g/mol
LogP4.95
Rot. Bonds15

About 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate

2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate (PubChem CID 68594977) has the molecular formula C38H50O10 and a molecular weight of 666.81 g/mol. Its IUPAC name is 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
PubChem CID68594977
Molecular FormulaC38H50O10
Molecular Weight666.81 g/mol
Exact Mass666.34
IUPAC Name2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
SMILESCc1ccc(C(=O)C2(O)CCCCC2C(=O)OCCOCCOCCOC(=O)[C@H]2CCCC[C@]2(O)C(=O)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C38H50O10/c1-25-11-13-29(23-27(25)3)33(39)37(43)15-7-5-9-31(37)35(41)47-21-19-45-17-18-46-20-22-48-36(42)32-10-6-8-16-38(32,44)34(40)30-14-12-26(2)28(4)24-30/h11-14,23-24,31-32,43-44H,5-10,15-22H2,1-4H3/t31-,32?,37-,38?/m1/s1
InChIKeyGHZVKTIOFUCFLD-JNNADQDRSA-N
XLogP4.95
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.81
LogP ≤ 54.95
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 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate (CID 68594977) is 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate is Cc1ccc(C(=O)C2(O)CCCCC2C(=O)OCCOCCOCCOC(=O)[C@H]2CCCC[C@]2(O)C(=O)c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is GHZVKTIOFUCFLD-JNNADQDRSA-N. The full InChI is InChI=1S/C38H50O10/c1-25-11-13-29(23-27(25)3)33(39)37(43)15-7-5-9-31(37)35(41)47-21-19-45-17-18-46-20-22-48-36(42)32-10-6-8-16-38(32,44)34(40)30-14-12-26(2)28(4)24-30/h11-14,23-24,31-32,43-44H,5-10,15-22H2,1-4H3/t31-,32?,37-,38?/m1/s1.
What are the key properties of 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 666.81 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(1S,2R)-2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexanecarbonyl]oxyethoxy]ethoxy]ethyl 2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 68594977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).