[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate

C45H54O22 — CID 171319750

About [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 171319750) has the molecular formula C45H54O22 and a molecular weight of 946.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
• PubChem CID: 171319750
• Molecular Formula: C45H54O22
• Molecular Weight: 946.90 g/mol
• Exact Mass: 946.31
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)cc1OC
• InChI: InChI=1S/C45H54O22/c1-22-38(61-26(5)49)40(62-27(6)50)43(64-29(8)52)45(58-22)67-41-39(66-37(53)16-13-30-12-15-33(59-24(3)47)35(20-30)60-25(4)48)36(21-57-23(2)46)65-44(42(41)63-28(7)51)56-18-17-31-11-14-32(54-9)34(19-31)55-10/h11-16,19-20,22,36,38-45H,17-18,21H2,1-10H3/t22-,36+,38-,39+,40+,41-,42+,43+,44+,45-/m0/s1
• InChIKey: MSJUZWZZISHWKL-SFQVJNMTSA-N
• XLogP: 2.88
• TPSA: 265.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.90
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 171319750) is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate is COc1ccc(CCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)cc1OC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate?

The InChIKey is MSJUZWZZISHWKL-SFQVJNMTSA-N. The full InChI is InChI=1S/C45H54O22/c1-22-38(61-26(5)49)40(62-27(6)50)43(64-29(8)52)45(58-22)67-41-39(66-37(53)16-13-30-12-15-33(59-24(3)47)35(20-30)60-25(4)48)36(21-57-23(2)46)65-44(42(41)63-28(7)51)56-18-17-31-11-14-32(54-9)34(19-31)55-10/h11-16,19-20,22,36,38-45H,17-18,21H2,1-10H3/t22-,36+,38-,39+,40+,41-,42+,43+,44+,45-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 946.90 g/mol, XLogP of 2.88, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 171319750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).