[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate

C14H26O6S — CID 87409490

IUPAC[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
SMILESCC(C)(C)OC[C@H]1C[C@H](OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H26O6S/c1-13(2,3)17-8-9-7-10(20-21(6,15)16)12-11(9)18-14(4,5)19-12/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12-/m1/s1
InChIKeyRGJWVMIXVOPWSJ-WRWGMCAJSA-N
MW322.42 g/mol
LogP1.69
Rot. Bonds4

About [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate

[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate (PubChem CID 87409490) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
PubChem CID87409490
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Name[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
SMILESCC(C)(C)OC[C@H]1C[C@H](OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H26O6S/c1-13(2,3)17-8-9-7-10(20-21(6,15)16)12-11(9)18-14(4,5)19-12/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12-/m1/s1
InChIKeyRGJWVMIXVOPWSJ-WRWGMCAJSA-N
XLogP1.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-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 [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?
The IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate (CID 87409490) is [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?
The canonical SMILES for [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate is CC(C)(C)OC[C@H]1C[C@H](OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?
The InChIKey is RGJWVMIXVOPWSJ-WRWGMCAJSA-N. The full InChI is InChI=1S/C14H26O6S/c1-13(2,3)17-8-9-7-10(20-21(6,15)16)12-11(9)18-14(4,5)19-12/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate?
[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate has a molecular weight of 322.42 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate is sourced from PubChem (CID 87409490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).