[2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

C19H28O7S — CID 12813215

IUPAC[2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCC(C)(O)C(=O)CCC1(COS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C19H28O7S/c1-4-10-18(3,21)17(20)9-11-19(24-12-13-25-19)14-26-27(22,23)16-7-5-15(2)6-8-16/h5-8,21H,4,9-14H2,1-3H3
InChIKeySOLHTNHHHONHOS-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.34
Rot. Bonds10

About [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate

[2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 12813215) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID12813215
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Name[2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCC(C)(O)C(=O)CCC1(COS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C19H28O7S/c1-4-10-18(3,21)17(20)9-11-19(24-12-13-25-19)14-26-27(22,23)16-7-5-15(2)6-8-16/h5-8,21H,4,9-14H2,1-3H3
InChIKeySOLHTNHHHONHOS-UHFFFAOYSA-N
XLogP2.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 12813215) is [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is CCCC(C)(O)C(=O)CCC1(COS(=O)(=O)c2ccc(C)cc2)OCCO1.
What is the InChIKey of [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SOLHTNHHHONHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7S/c1-4-10-18(3,21)17(20)9-11-19(24-12-13-25-19)14-26-27(22,23)16-7-5-15(2)6-8-16/h5-8,21H,4,9-14H2,1-3H3.
What are the key properties of [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate?
[2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 400.49 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12813215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).