1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate

C30H52O8S2 — CID 54391269

IUPAC1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate
SMILESCCCCOC(=O)CC(S)C(=O)OCCCCC1(CCCCOC(=O)C(S)CC(=O)OCCCC)CCCCC1
InChIInChI=1S/C30H52O8S2/c1-3-5-18-35-26(31)22-24(39)28(33)37-20-12-10-16-30(14-8-7-9-15-30)17-11-13-21-38-29(34)25(40)23-27(32)36-19-6-4-2/h24-25,39-40H,3-23H2,1-2H3
InChIKeyVGUMVEYKKKWBOM-UHFFFAOYSA-N
MW604.87 g/mol
LogP6.43
Rot. Bonds22

About 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate

1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate (PubChem CID 54391269) has the molecular formula C30H52O8S2 and a molecular weight of 604.87 g/mol. Its IUPAC name is 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate.

Molecular Properties

Compound Name1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate
PubChem CID54391269
Molecular FormulaC30H52O8S2
Molecular Weight604.87 g/mol
Exact Mass604.31
IUPAC Name1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate
SMILESCCCCOC(=O)CC(S)C(=O)OCCCCC1(CCCCOC(=O)C(S)CC(=O)OCCCC)CCCCC1
InChIInChI=1S/C30H52O8S2/c1-3-5-18-35-26(31)22-24(39)28(33)37-20-12-10-16-30(14-8-7-9-15-30)17-11-13-21-38-29(34)25(40)23-27(32)36-19-6-4-2/h24-25,39-40H,3-23H2,1-2H3
InChIKeyVGUMVEYKKKWBOM-UHFFFAOYSA-N
XLogP6.43
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate?
The IUPAC name of 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate (CID 54391269) is 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate.
What is the SMILES notation for 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate?
The canonical SMILES for 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate is CCCCOC(=O)CC(S)C(=O)OCCCCC1(CCCCOC(=O)C(S)CC(=O)OCCCC)CCCCC1.
What is the InChIKey of 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate?
The InChIKey is VGUMVEYKKKWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O8S2/c1-3-5-18-35-26(31)22-24(39)28(33)37-20-12-10-16-30(14-8-7-9-15-30)17-11-13-21-38-29(34)25(40)23-27(32)36-19-6-4-2/h24-25,39-40H,3-23H2,1-2H3.
What are the key properties of 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate?
1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate has a molecular weight of 604.87 g/mol, XLogP of 6.43, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[1-[4-(4-butoxy-4-oxo-2-sulfanylbutanoyl)oxybutyl]cyclohexyl]butyl] 4-O-butyl 2-sulfanylbutanedioate is sourced from PubChem (CID 54391269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).