[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate

C48H54O17S2 — CID 10843659

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate (PubChem CID 10843659) has the molecular formula C48H54O17S2 and a molecular weight of 967.08 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 10843659
• Molecular Formula: C48H54O17S2
• Molecular Weight: 967.08 g/mol
• Exact Mass: 966.28
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C48H54O17S2/c1-55-47-45(59-30-37-23-13-5-14-24-37)44(58-29-36-21-11-4-12-22-36)42(40(63-47)33-62-67(52,53)54)65-48-46(60-31-38-25-15-6-16-26-38)43(57-28-35-19-9-3-10-20-35)41(39(64-48)32-61-66(49,50)51)56-27-34-17-7-2-8-18-34/h2-26,39-48H,27-33H2,1H3,(H,49,50,51)(H,52,53,54)/t39-,40-,41-,42-,43+,44+,45-,46-,47-,48-/m1/s1
• InChIKey: WJRAKDPEPHPWMG-BGSAPFNFSA-N
• XLogP: 6.03
• TPSA: 210.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate (CID 10843659) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate is CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?

The InChIKey is WJRAKDPEPHPWMG-BGSAPFNFSA-N. The full InChI is InChI=1S/C48H54O17S2/c1-55-47-45(59-30-37-23-13-5-14-24-37)44(58-29-36-21-11-4-12-22-36)42(40(63-47)33-62-67(52,53)54)65-48-46(60-31-38-25-15-6-16-26-38)43(57-28-35-19-9-3-10-20-35)41(39(64-48)32-61-66(49,50)51)56-27-34-17-7-2-8-18-34/h2-26,39-48H,27-33H2,1H3,(H,49,50,51)(H,52,53,54)/t39-,40-,41-,42-,43+,44+,45-,46-,47-,48-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 967.08 g/mol, XLogP of 6.03, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 10843659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).