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

C17H30O7S3 — CID 10003487

IUPAC[(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H](CC2SCCCS2)OS(C)(=O)=O)O1
InChIInChI=1S/C17H30O7S3/c1-16(2)20-10-12(21-16)15-14(22-17(3,4)23-15)11(24-27(5,18)19)9-13-25-7-6-8-26-13/h11-15H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
InChIKeyFGQZJAJTIVPUNJ-QHSBEEBCSA-N
MW442.62 g/mol
LogP2.59
Rot. Bonds6

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

[(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate (PubChem CID 10003487) has the molecular formula C17H30O7S3 and a molecular weight of 442.62 g/mol. Its IUPAC name is [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate
PubChem CID10003487
Molecular FormulaC17H30O7S3
Molecular Weight442.62 g/mol
Exact Mass442.12
IUPAC Name[(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H](CC2SCCCS2)OS(C)(=O)=O)O1
InChIInChI=1S/C17H30O7S3/c1-16(2)20-10-12(21-16)15-14(22-17(3,4)23-15)11(24-27(5,18)19)9-13-25-7-6-8-26-13/h11-15H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
InChIKeyFGQZJAJTIVPUNJ-QHSBEEBCSA-N
XLogP2.59
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate (CID 10003487) is [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate is CC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H](CC2SCCCS2)OS(C)(=O)=O)O1.
What is the InChIKey of [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate?
The InChIKey is FGQZJAJTIVPUNJ-QHSBEEBCSA-N. The full InChI is InChI=1S/C17H30O7S3/c1-16(2)20-10-12(21-16)15-14(22-17(3,4)23-15)11(24-27(5,18)19)9-13-25-7-6-8-26-13/h11-15H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate?
[(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate has a molecular weight of 442.62 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethyl] methanesulfonate is sourced from PubChem (CID 10003487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).