[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate

C36H40ClNO13 — CID 70145971

About [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate

[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate (PubChem CID 70145971) has the molecular formula C36H40ClNO13 and a molecular weight of 730.16 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate
• PubChem CID: 70145971
• Molecular Formula: C36H40ClNO13
• Molecular Weight: 730.16 g/mol
• Exact Mass: 729.22
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate
• SMILES: CC(=O)Nc1cc(CO[C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl
• InChI: InChI=1S/C36H40ClNO13/c1-19(39)38-24-14-21(12-13-23(24)37)16-46-35-30(43)28(41)33(25(48-35)17-45-27(40)15-20-8-4-2-5-9-20)51-36-31(44)29(42)32-26(49-36)18-47-34(50-32)22-10-6-3-7-11-22/h2-14,25-26,28-36,41-44H,15-18H2,1H3,(H,38,39)/t25-,26-,28-,29-,30-,31-,32-,33-,34?,35-,36-/m1/s1
• InChIKey: RODCSNQEHXMACX-LYSUMFSHSA-N
• XLogP: 1.99
• TPSA: 191.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.16
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate (CID 70145971) is [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate is CC(=O)Nc1cc(CO[C@@H]2O[C@H](COC(=O)Cc3ccccc3)[C@@H](O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1Cl.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate?

The InChIKey is RODCSNQEHXMACX-LYSUMFSHSA-N. The full InChI is InChI=1S/C36H40ClNO13/c1-19(39)38-24-14-21(12-13-23(24)37)16-46-35-30(43)28(41)33(25(48-35)17-45-27(40)15-20-8-4-2-5-9-20)51-36-31(44)29(42)32-26(49-36)18-47-34(50-32)22-10-6-3-7-11-22/h2-14,25-26,28-36,41-44H,15-18H2,1H3,(H,38,39)/t25-,26-,28-,29-,30-,31-,32-,33-,34?,35-,36-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate?

[(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate has a molecular weight of 730.16 g/mol, XLogP of 1.99, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-dihydroxyoxan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 70145971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).