[(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C30H38O17 — CID 162937945

About [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162937945) has the molecular formula C30H38O17 and a molecular weight of 670.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162937945
• Molecular Formula: C30H38O17
• Molecular Weight: 670.62 g/mol
• Exact Mass: 670.21
• IUPAC Name: [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC[C@H]1O[C@H](CO[C@]2(CO)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H38O17/c1-15(32)40-11-22-26(43-16(2)33)28(45-18(4)35)25(38)21(46-22)13-42-30(14-31)29(39)27(44-17(3)34)23(47-30)12-41-24(37)10-7-19-5-8-20(36)9-6-19/h5-10,21-23,25-29,31,36,38-39H,11-14H2,1-4H3/b10-7+/t21-,22-,23-,25+,26-,27+,28-,29-,30-/m1/s1
• InChIKey: DCUAZPJCVHBWAC-KNCJDTRUSA-N
• XLogP: -1.10
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.62
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 162937945) is [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC[C@H]1O[C@H](CO[C@]2(CO)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is DCUAZPJCVHBWAC-KNCJDTRUSA-N. The full InChI is InChI=1S/C30H38O17/c1-15(32)40-11-22-26(43-16(2)33)28(45-18(4)35)25(38)21(46-22)13-42-30(14-31)29(39)27(44-17(3)34)23(47-30)12-41-24(37)10-7-19-5-8-20(36)9-6-19/h5-10,21-23,25-29,31,36,38-39H,11-14H2,1-4H3/b10-7+/t21-,22-,23-,25+,26-,27+,28-,29-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 670.62 g/mol, XLogP of -1.10, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3-acetyloxy-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162937945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).