(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate

C10H18O5S — CID 73094971

IUPAC(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate
SMILESCC1(C)OC2CCC(OS(C)(=O)=O)CC2O1
InChIInChI=1S/C10H18O5S/c1-10(2)13-8-5-4-7(6-9(8)14-10)15-16(3,11)12/h7-9H,4-6H2,1-3H3
InChIKeyOANBFAPPQNXYOV-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.04
Rot. Bonds2

About (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate

(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate (PubChem CID 73094971) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate
PubChem CID73094971
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate
SMILESCC1(C)OC2CCC(OS(C)(=O)=O)CC2O1
InChIInChI=1S/C10H18O5S/c1-10(2)13-8-5-4-7(6-9(8)14-10)15-16(3,11)12/h7-9H,4-6H2,1-3H3
InChIKeyOANBFAPPQNXYOV-UHFFFAOYSA-N
XLogP1.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate?
The IUPAC name of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate (CID 73094971) is (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate.
What is the SMILES notation for (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate?
The canonical SMILES for (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate is CC1(C)OC2CCC(OS(C)(=O)=O)CC2O1.
What is the InChIKey of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate?
The InChIKey is OANBFAPPQNXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-10(2)13-8-5-4-7(6-9(8)14-10)15-16(3,11)12/h7-9H,4-6H2,1-3H3.
What are the key properties of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate?
(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate has a molecular weight of 250.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate is sourced from PubChem (CID 73094971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).