(4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C42H46O11 — CID 10078620

About (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 10078620) has the molecular formula C42H46O11 and a molecular weight of 726.82 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

• Compound Name: (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 10078620
• Molecular Formula: C42H46O11
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.30
• IUPAC Name: (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: C=CCCO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H46O11/c1-2-3-24-47-40-35(45)33(43)38(53-41-36(46)34(44)37-31(51-41)25-48-39(52-37)27-16-8-4-9-17-27)32(50-40)26-49-42(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h2,4-23,31-41,43-46H,1,3,24-26H2/t31-,32+,33+,34-,35+,36-,37+,38+,39?,40+,41+/m1/s1
• InChIKey: FUWZNGPSOCSNHJ-DWUIQJCUSA-N
• XLogP: 3.98
• TPSA: 145.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The IUPAC name of (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 10078620) is (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

What is the SMILES notation for (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The canonical SMILES for (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is C=CCCO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The InChIKey is FUWZNGPSOCSNHJ-DWUIQJCUSA-N. The full InChI is InChI=1S/C42H46O11/c1-2-3-24-47-40-35(45)33(43)38(53-41-36(46)34(44)37-31(51-41)25-48-39(52-37)27-16-8-4-9-17-27)32(50-40)26-49-42(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h2,4-23,31-41,43-46H,1,3,24-26H2/t31-,32+,33+,34-,35+,36-,37+,38+,39?,40+,41+/m1/s1.

What are the key properties of (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

(4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 726.82 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aR)-6-[(2S,3R,4S,5S,6S)-6-but-3-enoxy-4,5-dihydroxy-2-(trityloxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 10078620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).