[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate

C23H30O7S — CID 101221974

IUPAC[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CCC1OCCO1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H30O7S/c1-31(24,25)30-21(12-13-23-27-14-15-28-23)22(29-17-20-10-6-3-7-11-20)18-26-16-19-8-4-2-5-9-19/h2-11,21-23H,12-18H2,1H3/t21-,22-/m1/s1
InChIKeyBMQWERCNDDBGHQ-FGZHOGPDSA-N
MW450.55 g/mol
LogP3.29
Rot. Bonds13

About [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate

[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate (PubChem CID 101221974) has the molecular formula C23H30O7S and a molecular weight of 450.55 g/mol. Its IUPAC name is [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate
PubChem CID101221974
Molecular FormulaC23H30O7S
Molecular Weight450.55 g/mol
Exact Mass450.17
IUPAC Name[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](CCC1OCCO1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H30O7S/c1-31(24,25)30-21(12-13-23-27-14-15-28-23)22(29-17-20-10-6-3-7-11-20)18-26-16-19-8-4-2-5-9-19/h2-11,21-23H,12-18H2,1H3/t21-,22-/m1/s1
InChIKeyBMQWERCNDDBGHQ-FGZHOGPDSA-N
XLogP3.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate 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 [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate (CID 101221974) is [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H](CCC1OCCO1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate?
The InChIKey is BMQWERCNDDBGHQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H30O7S/c1-31(24,25)30-21(12-13-23-27-14-15-28-23)22(29-17-20-10-6-3-7-11-20)18-26-16-19-8-4-2-5-9-19/h2-11,21-23H,12-18H2,1H3/t21-,22-/m1/s1.
What are the key properties of [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate?
[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate has a molecular weight of 450.55 g/mol, XLogP of 3.29, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate is sourced from PubChem (CID 101221974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).