[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate

C19H29NO9S — CID 87897419

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate (PubChem CID 87897419) has the molecular formula C19H29NO9S and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate
• PubChem CID: 87897419
• Molecular Formula: C19H29NO9S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SN2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H29NO9S/c1-11(21)25-10-15-16(26-12(2)22)17(27-13(3)23)18(28-14(4)24)19(29-15)30-20-8-6-5-7-9-20/h15-19H,5-10H2,1-4H3/t15-,16+,17+,18-,19+/m1/s1
• InChIKey: JAANCVGNWDNVLH-SPOLIRPYSA-N
• XLogP: 1.20
• TPSA: 117.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate (CID 87897419) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SN2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate?

The InChIKey is JAANCVGNWDNVLH-SPOLIRPYSA-N. The full InChI is InChI=1S/C19H29NO9S/c1-11(21)25-10-15-16(26-12(2)22)17(27-13(3)23)18(28-14(4)24)19(29-15)30-20-8-6-5-7-9-20/h15-19H,5-10H2,1-4H3/t15-,16+,17+,18-,19+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 447.51 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 87897419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).