[(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

C40H46O20 — CID 162843505

About [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

[(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 162843505) has the molecular formula C40H46O20 and a molecular weight of 846.79 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• PubChem CID: 162843505
• Molecular Formula: C40H46O20
• Molecular Weight: 846.79 g/mol
• Exact Mass: 846.26
• IUPAC Name: [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• SMILES: COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc3O2)cc1
• InChI: InChI=1S/C40H46O20/c1-17-33(52-18(2)41)35(54-20(4)43)37(56-22(6)45)39(51-17)50-16-31-34(53-19(3)42)36(55-21(5)44)38(57-23(7)46)40(60-31)58-26-13-27(47)32-28(48)15-29(59-30(32)14-26)24-9-11-25(49-8)12-10-24/h9-14,17,29,31,33-40,47H,15-16H2,1-8H3/t17-,29-,31-,33+,34+,35-,36-,37+,38+,39-,40-/m1/s1
• InChIKey: CSAROSKQFRHMSZ-TVLDMNKBSA-N
• XLogP: 2.56
• TPSA: 250.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.79
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 162843505) is [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc3O2)cc1.

What is the InChIKey of [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The InChIKey is CSAROSKQFRHMSZ-TVLDMNKBSA-N. The full InChI is InChI=1S/C40H46O20/c1-17-33(52-18(2)41)35(54-20(4)43)37(56-22(6)45)39(51-17)50-16-31-34(53-19(3)42)36(55-21(5)44)38(57-23(7)46)40(60-31)58-26-13-27(47)32-28(48)15-29(59-30(32)14-26)24-9-11-25(49-8)12-10-24/h9-14,17,29,31,33-40,47H,15-16H2,1-8H3/t17-,29-,31-,33+,34+,35-,36-,37+,38+,39-,40-/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

[(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 846.79 g/mol, XLogP of 2.56, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 162843505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).