[(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate

C10H18O7S — CID 59992956

IUPAC[(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
SMILESCOC1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O
InChIInChI=1S/C10H18O7S/c1-10(2)15-6-5-14-9(13-3)8(7(6)16-10)17-18(4,11)12/h6-9H,5H2,1-4H3/t6-,7-,8+,9?/m0/s1
InChIKeyZKVBPEGCESZAPG-VTBDLZGYSA-N
MW282.31 g/mol
LogP-0.15
Rot. Bonds3

About [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate

[(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate (PubChem CID 59992956) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
PubChem CID59992956
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name[(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
SMILESCOC1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O
InChIInChI=1S/C10H18O7S/c1-10(2)15-6-5-14-9(13-3)8(7(6)16-10)17-18(4,11)12/h6-9H,5H2,1-4H3/t6-,7-,8+,9?/m0/s1
InChIKeyZKVBPEGCESZAPG-VTBDLZGYSA-N
XLogP-0.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate?
The IUPAC name of [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate (CID 59992956) is [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate.
What is the SMILES notation for [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate?
The canonical SMILES for [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate is COC1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate?
The InChIKey is ZKVBPEGCESZAPG-VTBDLZGYSA-N. The full InChI is InChI=1S/C10H18O7S/c1-10(2)15-6-5-14-9(13-3)8(7(6)16-10)17-18(4,11)12/h6-9H,5H2,1-4H3/t6-,7-,8+,9?/m0/s1.
What are the key properties of [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate?
[(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate has a molecular weight of 282.31 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate is sourced from PubChem (CID 59992956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).