(2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C51H54O11 — CID 11527993

About (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 11527993) has the molecular formula C51H54O11 and a molecular weight of 842.98 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 11527993
• Molecular Formula: C51H54O11
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.37
• IUPAC Name: (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: C#CCO[C@@H]1[C@H](OCc2ccccc2)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OC)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C51H54O11/c1-3-29-54-45-44-42(35-58-49(61-44)40-27-17-8-18-28-40)60-51(48(45)57-33-39-25-15-7-16-26-39)62-43-41(34-53-30-36-19-9-4-10-20-36)59-50(52-2)47(56-32-38-23-13-6-14-24-38)46(43)55-31-37-21-11-5-12-22-37/h1,4-28,41-51H,29-35H2,2H3/t41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+/m1/s1
• InChIKey: VJMRLBLFLGBMQP-KRCRLAFXSA-N
• XLogP: 7.57
• TPSA: 101.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 11527993) is (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C#CCO[C@@H]1[C@H](OCc2ccccc2)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OC)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.

What is the InChIKey of (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is VJMRLBLFLGBMQP-KRCRLAFXSA-N. The full InChI is InChI=1S/C51H54O11/c1-3-29-54-45-44-42(35-58-49(61-44)40-27-17-8-18-28-40)60-51(48(45)57-33-39-25-15-7-16-26-39)62-43-41(34-53-30-36-19-9-4-10-20-36)59-50(52-2)47(56-32-38-23-13-6-14-24-38)46(43)55-31-37-21-11-5-12-22-37/h1,4-28,41-51H,29-35H2,2H3/t41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+/m1/s1.

What are the key properties of (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 842.98 g/mol, XLogP of 7.57, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 11527993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).