(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate

C51H62O19 — CID 164980885

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 164980885) has the molecular formula C51H62O19 and a molecular weight of 979.04 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 164980885
• Molecular Formula: C51H62O19
• Molecular Weight: 979.04 g/mol
• Exact Mass: 978.39
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cc(O)cc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C36H40O12.C15H22O7/c1-23(37)42-22-32-33(45-24(2)38)34(46-25(3)39)35(47-26(4)40)36(48-32)41-16-15-29-17-30(43-20-27-11-7-5-8-12-27)19-31(18-29)44-21-28-13-9-6-10-14-28;1-8-4-9(6-10(17)5-8)2-3-21-15-14(20)13(19)12(18)11(7-16)22-15/h5-14,17-19,32-36H,15-16,20-22H2,1-4H3;4-6,11-20H,2-3,7H2,1H3/t32-,33-,34+,35-,36-;11-,12-,13+,14-,15-/m11/s1
• InChIKey: FLSYNKARNGUWIR-CYPTVTERSA-N
• XLogP: 3.55
• TPSA: 261.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.04
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate (CID 164980885) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cc1cc(O)cc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is FLSYNKARNGUWIR-CYPTVTERSA-N. The full InChI is InChI=1S/C36H40O12.C15H22O7/c1-23(37)42-22-32-33(45-24(2)38)34(46-25(3)39)35(47-26(4)40)36(48-32)41-16-15-29-17-30(43-20-27-11-7-5-8-12-27)19-31(18-29)44-21-28-13-9-6-10-14-28;1-8-4-9(6-10(17)5-8)2-3-21-15-14(20)13(19)12(18)11(7-16)22-15/h5-14,17-19,32-36H,15-16,20-22H2,1-4H3;4-6,11-20H,2-3,7H2,1H3/t32-,33-,34+,35-,36-;11-,12-,13+,14-,15-/m11/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 979.04 g/mol, XLogP of 3.55, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(3-hydroxy-5-methylphenyl)ethoxy]oxane-3,4,5-triol;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3,5-bis(phenylmethoxy)phenyl]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 164980885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).