[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate

C38H38O19 — CID 162902251

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162902251) has the molecular formula C38H38O19 and a molecular weight of 798.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162902251
• Molecular Formula: C38H38O19
• Molecular Weight: 798.70 g/mol
• Exact Mass: 798.20
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: C=C(C)Oc1cc(OC(C)=O)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)c12
• InChI: InChI=1S/C38H38O19/c1-16(2)48-28-13-25(49-18(4)40)14-29-31(28)32(46)35(33(55-29)24-10-11-26(50-19(5)41)27(12-24)51-20(6)42)57-38-37(54-23(9)45)36(53-22(8)44)34(52-21(7)43)30(56-38)15-47-17(3)39/h10-14,30,34,36-38H,1,15H2,2-9H3/t30-,34+,36+,37-,38+/m1/s1
• InChIKey: VMAPCZGMIAGZBE-MVNJUIESSA-N
• XLogP: 3.61
• TPSA: 242.00 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.70
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate (CID 162902251) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate is C=C(C)Oc1cc(OC(C)=O)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)c12.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is VMAPCZGMIAGZBE-MVNJUIESSA-N. The full InChI is InChI=1S/C38H38O19/c1-16(2)48-28-13-25(49-18(4)40)14-29-31(28)32(46)35(33(55-29)24-10-11-26(50-19(5)41)27(12-24)51-20(6)42)57-38-37(54-23(9)45)36(53-22(8)44)34(52-21(7)43)30(56-38)15-47-17(3)39/h10-14,30,34,36-38H,1,15H2,2-9H3/t30-,34+,36+,37-,38+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 798.70 g/mol, XLogP of 3.61, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162902251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).