[(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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate

C47H43ClINO14 — CID 10124146

IUPAC[(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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate
SMILESO=C(Nc1cc(CO[C@@H]2O[C@H](COC(=O)c3cccc(I)c3)[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)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C47H43ClINO14/c48-32-19-14-25(20-33(32)50-43(56)28-17-15-27(16-18-28)36(51)26-8-3-1-4-9-26)22-59-46-39(54)37(52)42(34(61-46)23-58-44(57)30-12-7-13-31(49)21-30)64-47-40(55)38(53)41-35(62-47)24-60-45(63-41)29-10-5-2-6-11-29/h1-21,34-35,37-42,45-47,52-55H,22-24H2,(H,50,56)/t34-,35-,37-,38-,39-,40-,41-,42-,45?,46-,47-/m1/s1
InChIKeyFODAZIVUPQLJFU-GVQHCMCFSA-N
MW1008.21 g/mol
LogP5.19
Rot. Bonds13

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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate

[(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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate (PubChem CID 10124146) has the molecular formula C47H43ClINO14 and a molecular weight of 1008.21 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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate.

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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate
PubChem CID10124146
Molecular FormulaC47H43ClINO14
Molecular Weight1008.21 g/mol
Exact Mass1007.14
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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate
SMILESO=C(Nc1cc(CO[C@@H]2O[C@H](COC(=O)c3cccc(I)c3)[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)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C47H43ClINO14/c48-32-19-14-25(20-33(32)50-43(56)28-17-15-27(16-18-28)36(51)26-8-3-1-4-9-26)22-59-46-39(54)37(52)42(34(61-46)23-58-44(57)30-12-7-13-31(49)21-30)64-47-40(55)38(53)41-35(62-47)24-60-45(63-41)29-10-5-2-6-11-29/h1-21,34-35,37-42,45-47,52-55H,22-24H2,(H,50,56)/t34-,35-,37-,38-,39-,40-,41-,42-,45?,46-,47-/m1/s1
InChIKeyFODAZIVUPQLJFU-GVQHCMCFSA-N
XLogP5.19
TPSA208.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.21
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate with MolForge

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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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate?
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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate (CID 10124146) 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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate.
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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate?
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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate is O=C(Nc1cc(CO[C@@H]2O[C@H](COC(=O)c3cccc(I)c3)[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)c1ccc(C(=O)c2ccccc2)cc1.
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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate?
The InChIKey is FODAZIVUPQLJFU-GVQHCMCFSA-N. The full InChI is InChI=1S/C47H43ClINO14/c48-32-19-14-25(20-33(32)50-43(56)28-17-15-27(16-18-28)36(51)26-8-3-1-4-9-26)22-59-46-39(54)37(52)42(34(61-46)23-58-44(57)30-12-7-13-31(49)21-30)64-47-40(55)38(53)41-35(62-47)24-60-45(63-41)29-10-5-2-6-11-29/h1-21,34-35,37-42,45-47,52-55H,22-24H2,(H,50,56)/t34-,35-,37-,38-,39-,40-,41-,42-,45?,46-,47-/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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate?
[(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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate has a molecular weight of 1008.21 g/mol, XLogP of 5.19, 13 rotatable bonds, 5 hydrogen bond donors, and 14 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-[(4-benzoylbenzoyl)amino]-4-chlorophenyl]methoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-iodobenzoate is sourced from PubChem (CID 10124146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).