(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol

C57H60O11 — CID 10748351

About (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol

(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol (PubChem CID 10748351) has the molecular formula C57H60O11 and a molecular weight of 921.10 g/mol. Its IUPAC name is (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol.

Molecular Properties

• Compound Name: (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
• PubChem CID: 10748351
• Molecular Formula: C57H60O11
• Molecular Weight: 921.10 g/mol
• Exact Mass: 920.41
• IUPAC Name: (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
• SMILES: C=CCC1(O)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C57H60O11/c1-2-33-57(58)54(63-38-45-29-17-7-18-30-45)52(61-36-43-25-13-5-14-26-43)50(48(68-57)39-59-34-41-21-9-3-10-22-41)67-56-53(62-37-44-27-15-6-16-28-44)51(60-35-42-23-11-4-12-24-42)49-47(65-56)40-64-55(66-49)46-31-19-8-20-32-46/h2-32,47-56,58H,1,33-40H2/t47-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57?/m1/s1
• InChIKey: JXJQLRQTMMLXGU-XLQFQSGFSA-N
• XLogP: 9.43
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.10
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol (CID 10748351) is (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol.

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

The canonical SMILES for (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol is C=CCC1(O)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

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

The InChIKey is JXJQLRQTMMLXGU-XLQFQSGFSA-N. The full InChI is InChI=1S/C57H60O11/c1-2-33-57(58)54(63-38-45-29-17-7-18-30-45)52(61-36-43-25-13-5-14-26-43)50(48(68-57)39-59-34-41-21-9-3-10-22-41)67-56-53(62-37-44-27-15-6-16-28-44)51(60-35-42-23-11-4-12-24-42)49-47(65-56)40-64-55(66-49)46-31-19-8-20-32-46/h2-32,47-56,58H,1,33-40H2/t47-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57?/m1/s1.

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

(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol has a molecular weight of 921.10 g/mol, XLogP of 9.43, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol is sourced from PubChem (CID 10748351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).