[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

C23H22O8S — CID 66555721

IUPAC[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
SMILESCC12CC3(OS(=O)(=O)c4ccccc4)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O
InChIInChI=1S/C23H22O8S/c1-20-13-22(31-32(26,27)16-10-6-3-7-11-16)17-12-23(20,25)21(17,19(29-20)30-22)14-28-18(24)15-8-4-2-5-9-15/h2-11,17,19,25H,12-14H2,1H3
InChIKeyUQJJXQYELNMMJQ-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.23
Rot. Bonds6

About [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate (PubChem CID 66555721) has the molecular formula C23H22O8S and a molecular weight of 458.49 g/mol. Its IUPAC name is [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
PubChem CID66555721
Molecular FormulaC23H22O8S
Molecular Weight458.49 g/mol
Exact Mass458.10
IUPAC Name[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
SMILESCC12CC3(OS(=O)(=O)c4ccccc4)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O
InChIInChI=1S/C23H22O8S/c1-20-13-22(31-32(26,27)16-10-6-3-7-11-16)17-12-23(20,25)21(17,19(29-20)30-22)14-28-18(24)15-8-4-2-5-9-15/h2-11,17,19,25H,12-14H2,1H3
InChIKeyUQJJXQYELNMMJQ-UHFFFAOYSA-N
XLogP2.23
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?
The IUPAC name of [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate (CID 66555721) is [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate.
What is the SMILES notation for [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?
The canonical SMILES for [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate is CC12CC3(OS(=O)(=O)c4ccccc4)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O.
What is the InChIKey of [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?
The InChIKey is UQJJXQYELNMMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8S/c1-20-13-22(31-32(26,27)16-10-6-3-7-11-16)17-12-23(20,25)21(17,19(29-20)30-22)14-28-18(24)15-8-4-2-5-9-15/h2-11,17,19,25H,12-14H2,1H3.
What are the key properties of [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?
[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate has a molecular weight of 458.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate is sourced from PubChem (CID 66555721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).