[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate

C22H23NO9S3 — CID 10792572

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 10792572) has the molecular formula C22H23NO9S3 and a molecular weight of 541.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 10792572
• Molecular Formula: C22H23NO9S3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.05
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3c(=S)s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C22H23NO9S3/c1-10(24)28-9-16-17(29-11(2)25)18(30-12(3)26)19(31-13(4)27)20(32-16)34-22-23-15-8-6-5-7-14(15)21(33)35-22/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1
• InChIKey: DJHJMYCULNYDMU-CXQPBAHBSA-N
• XLogP: 3.20
• TPSA: 127.32 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.20
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 10792572) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3c(=S)s2)[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-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is DJHJMYCULNYDMU-CXQPBAHBSA-N. The full InChI is InChI=1S/C22H23NO9S3/c1-10(24)28-9-16-17(29-11(2)25)18(30-12(3)26)19(31-13(4)27)20(32-16)34-22-23-15-8-6-5-7-14(15)21(33)35-22/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1.

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 541.63 g/mol, XLogP of 3.20, 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-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10792572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).