3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate

C15H24O10S2 — CID 118391032

IUPAC3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate
SMILESCC1(C)COC(=O)C1OS(=O)(=O)CCCS(=O)(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C15H24O10S2/c1-14(2)8-22-12(16)10(14)24-26(18,19)6-5-7-27(20,21)25-11-13(17)23-9-15(11,3)4/h10-11H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyMTCDKPIRSSQJSK-VUWPPUDQSA-N
MW428.48 g/mol
LogP-0.03
Rot. Bonds8

About 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate

3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate (PubChem CID 118391032) has the molecular formula C15H24O10S2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate.

Molecular Properties

Compound Name3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate
PubChem CID118391032
Molecular FormulaC15H24O10S2
Molecular Weight428.48 g/mol
Exact Mass428.08
IUPAC Name3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate
SMILESCC1(C)COC(=O)C1OS(=O)(=O)CCCS(=O)(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C15H24O10S2/c1-14(2)8-22-12(16)10(14)24-26(18,19)6-5-7-27(20,21)25-11-13(17)23-9-15(11,3)4/h10-11H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyMTCDKPIRSSQJSK-VUWPPUDQSA-N
XLogP-0.03
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate?
The IUPAC name of 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate (CID 118391032) is 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate.
What is the SMILES notation for 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate?
The canonical SMILES for 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate is CC1(C)COC(=O)C1OS(=O)(=O)CCCS(=O)(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate?
The InChIKey is MTCDKPIRSSQJSK-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H24O10S2/c1-14(2)8-22-12(16)10(14)24-26(18,19)6-5-7-27(20,21)25-11-13(17)23-9-15(11,3)4/h10-11H,5-9H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate?
3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate has a molecular weight of 428.48 g/mol, XLogP of -0.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-O-(4,4-dimethyl-2-oxooxolan-3-yl) propane-1,3-disulfonate is sourced from PubChem (CID 118391032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).