[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C33H34O16 — CID 10032553

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 10032553) has the molecular formula C33H34O16 and a molecular weight of 686.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
• PubChem CID: 10032553
• Molecular Formula: C33H34O16
• Molecular Weight: 686.62 g/mol
• Exact Mass: 686.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
• InChI: InChI=1S/C33H34O16/c1-17(34)41-16-28-30(49-29(40)14-8-23-7-13-26(43-19(3)36)27(15-23)44-20(4)37)31(45-21(5)38)32(46-22(6)39)33(48-28)47-25-11-9-24(10-12-25)42-18(2)35/h7-15,28,30-33H,16H2,1-6H3/b14-8+/t28-,30-,31+,32-,33-/m1/s1
• InChIKey: LZZRCTQXYLAAAK-LHFMCTEISA-N
• XLogP: 2.62
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 10032553) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?

The InChIKey is LZZRCTQXYLAAAK-LHFMCTEISA-N. The full InChI is InChI=1S/C33H34O16/c1-17(34)41-16-28-30(49-29(40)14-8-23-7-13-26(43-19(3)36)27(15-23)44-20(4)37)31(45-21(5)38)32(46-22(6)39)33(48-28)47-25-11-9-24(10-12-25)42-18(2)35/h7-15,28,30-33H,16H2,1-6H3/b14-8+/t28-,30-,31+,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 686.62 g/mol, XLogP of 2.62, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 10032553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).