2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate

C38H70O6S — CID 78017859

IUPAC2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
SMILESCC(C)(C)C1CC(CCC(=O)OCCSCCOC(=O)CCC2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C38H70O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h25-30,33-34,41-42H,13-24H2,1-12H3
InChIKeyGARFSOVWEKKQHJ-UHFFFAOYSA-N
MW655.04 g/mol
LogP8.56
Rot. Bonds12

About 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate

2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate (PubChem CID 78017859) has the molecular formula C38H70O6S and a molecular weight of 655.04 g/mol. Its IUPAC name is 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate.

Molecular Properties

Compound Name2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
PubChem CID78017859
Molecular FormulaC38H70O6S
Molecular Weight655.04 g/mol
Exact Mass654.49
IUPAC Name2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
SMILESCC(C)(C)C1CC(CCC(=O)OCCSCCOC(=O)CCC2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C38H70O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h25-30,33-34,41-42H,13-24H2,1-12H3
InChIKeyGARFSOVWEKKQHJ-UHFFFAOYSA-N
XLogP8.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.04
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate?
The IUPAC name of 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate (CID 78017859) is 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate.
What is the SMILES notation for 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate?
The canonical SMILES for 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate is CC(C)(C)C1CC(CCC(=O)OCCSCCOC(=O)CCC2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O.
What is the InChIKey of 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate?
The InChIKey is GARFSOVWEKKQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h25-30,33-34,41-42H,13-24H2,1-12H3.
What are the key properties of 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate?
2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate has a molecular weight of 655.04 g/mol, XLogP of 8.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate is sourced from PubChem (CID 78017859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).