[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate

C33H48O10S — CID 156636001

About [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 156636001) has the molecular formula C33H48O10S and a molecular weight of 636.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 156636001
• Molecular Formula: C33H48O10S
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.30
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@H](C(=O)Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C33H48O10S/c1-30(2,3)26(35)39-18-20-21(41-27(36)31(4,5)6)22(42-28(37)32(7,8)9)23(43-29(38)33(10,11)12)24(40-20)25(34)44-19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21-,22+,23-,24+/m1/s1
• InChIKey: KFRFGMIXJYTGME-SJSRKZJXSA-N
• XLogP: 5.54
• TPSA: 131.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	5.54
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate (CID 156636001) is [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@H](C(=O)Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KFRFGMIXJYTGME-SJSRKZJXSA-N. The full InChI is InChI=1S/C33H48O10S/c1-30(2,3)26(35)39-18-20-21(41-27(36)31(4,5)6)22(42-28(37)32(7,8)9)23(43-29(38)33(10,11)12)24(40-20)25(34)44-19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21-,22+,23-,24+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 636.80 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 156636001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).