benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate

C13H15NO6S — CID 164860562

IUPACbenzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2OS(=O)(=O)O[C@H]2C1
InChIInChI=1S/C13H15NO6S/c15-13(18-9-10-4-2-1-3-5-10)14-7-6-11-12(8-14)20-21(16,17)19-11/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKeyAHOACMUNZTUPIF-NEPJUHHUSA-N
MW313.33 g/mol
LogP1.06
Rot. Bonds2

About benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate (PubChem CID 164860562) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
PubChem CID164860562
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Namebenzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2OS(=O)(=O)O[C@H]2C1
InChIInChI=1S/C13H15NO6S/c15-13(18-9-10-4-2-1-3-5-10)14-7-6-11-12(8-14)20-21(16,17)19-11/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKeyAHOACMUNZTUPIF-NEPJUHHUSA-N
XLogP1.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate (CID 164860562) is benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2OS(=O)(=O)O[C@H]2C1.
What is the InChIKey of benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is AHOACMUNZTUPIF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-13(18-9-10-4-2-1-3-5-10)14-7-6-11-12(8-14)20-21(16,17)19-11/h1-5,11-12H,6-9H2/t11-,12+/m1/s1.
What are the key properties of benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 164860562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).