4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate

C19H28O6S — CID 10339995

IUPAC4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate
SMILESCCCC[C@@H]1CC[C@@H](CCCCOC(=O)c2ccccc2)OS(=O)(=O)O1
InChIInChI=1S/C19H28O6S/c1-2-3-11-17-13-14-18(25-26(21,22)24-17)12-7-8-15-23-19(20)16-9-5-4-6-10-16/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3/t17-,18-/m1/s1
InChIKeyRXFJQORMIXZNDA-QZTJIDSGSA-N
MW384.49 g/mol
LogP4.01
Rot. Bonds9

About 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate

4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate (PubChem CID 10339995) has the molecular formula C19H28O6S and a molecular weight of 384.49 g/mol. Its IUPAC name is 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate.

Molecular Properties

Compound Name4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate
PubChem CID10339995
Molecular FormulaC19H28O6S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate
SMILESCCCC[C@@H]1CC[C@@H](CCCCOC(=O)c2ccccc2)OS(=O)(=O)O1
InChIInChI=1S/C19H28O6S/c1-2-3-11-17-13-14-18(25-26(21,22)24-17)12-7-8-15-23-19(20)16-9-5-4-6-10-16/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3/t17-,18-/m1/s1
InChIKeyRXFJQORMIXZNDA-QZTJIDSGSA-N
XLogP4.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate with MolForge

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Related Compounds

pentyl benzoate;2-propyloxirane
CID 174770371
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
(111C)butyl benzoate
CID 11994383
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
potassium;hexadecyl benzoate;hydride
CID 174392583
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate?
The IUPAC name of 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate (CID 10339995) is 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate.
What is the SMILES notation for 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate?
The canonical SMILES for 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate is CCCC[C@@H]1CC[C@@H](CCCCOC(=O)c2ccccc2)OS(=O)(=O)O1.
What is the InChIKey of 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate?
The InChIKey is RXFJQORMIXZNDA-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H28O6S/c1-2-3-11-17-13-14-18(25-26(21,22)24-17)12-7-8-15-23-19(20)16-9-5-4-6-10-16/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate?
4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate has a molecular weight of 384.49 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-7-butyl-2,2-dioxo-1,3,2-dioxathiepan-4-yl]butyl benzoate is sourced from PubChem (CID 10339995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).