[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate

C19H29O12PS — CID 11352770

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11352770) has the molecular formula C19H29O12PS and a molecular weight of 512.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 11352770
• Molecular Formula: C19H29O12PS
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.11
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SP2(=O)OCC(C)(C)CO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H29O12PS/c1-10(20)25-7-14-15(28-11(2)21)16(29-12(3)22)17(30-13(4)23)18(31-14)33-32(24)26-8-19(5,6)9-27-32/h14-18H,7-9H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1
• InChIKey: SUWGOSBFJRXGKM-ICUGJSFKSA-N
• XLogP: 1.98
• TPSA: 149.96 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 11352770) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SP2(=O)OCC(C)(C)CO2)[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-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is SUWGOSBFJRXGKM-ICUGJSFKSA-N. The full InChI is InChI=1S/C19H29O12PS/c1-10(20)25-7-14-15(28-11(2)21)16(29-12(3)22)17(30-13(4)23)18(31-14)33-32(24)26-8-19(5,6)9-27-32/h14-18H,7-9H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 512.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11352770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).