[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate

C18H34O12S2 — CID 10951276

IUPAC[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCOCO[C@@H](CCOS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H34O12S2/c1-17(2)25-10-13(27-17)14-16(29-18(3,4)28-14)15(30-32(7,21)22)12(24-11-23-5)8-9-26-31(6,19)20/h12-16H,8-11H2,1-7H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyGPXIHGYJQLZTJC-GCSSGZNBSA-N
MW506.59 g/mol
LogP0.36
Rot. Bonds12

About [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate

[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 10951276) has the molecular formula C18H34O12S2 and a molecular weight of 506.59 g/mol. Its IUPAC name is [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate
PubChem CID10951276
Molecular FormulaC18H34O12S2
Molecular Weight506.59 g/mol
Exact Mass506.15
IUPAC Name[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCOCO[C@@H](CCOS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H34O12S2/c1-17(2)25-10-13(27-17)14-16(29-18(3,4)28-14)15(30-32(7,21)22)12(24-11-23-5)8-9-26-31(6,19)20/h12-16H,8-11H2,1-7H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyGPXIHGYJQLZTJC-GCSSGZNBSA-N
XLogP0.36
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate (CID 10951276) is [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate is COCO[C@@H](CCOS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is GPXIHGYJQLZTJC-GCSSGZNBSA-N. The full InChI is InChI=1S/C18H34O12S2/c1-17(2)25-10-13(27-17)14-16(29-18(3,4)28-14)15(30-32(7,21)22)12(24-11-23-5)8-9-26-31(6,19)20/h12-16H,8-11H2,1-7H3/t12-,13+,14+,15+,16-/m0/s1.
What are the key properties of [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate?
[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 506.59 g/mol, XLogP of 0.36, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 10951276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).