2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C25H32O13 — CID 162910648

About 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 162910648) has the molecular formula C25H32O13 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 162910648
• Molecular Formula: C25H32O13
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: C/C=C1\[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)[C@H]1CC(=O)OC
• InChI: InChI=1S/C25H32O13/c1-3-13-14(9-19(29)34-2)15(23(33)35-7-6-12-4-5-16(27)17(28)8-12)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18-,20+,21-,22-,24-,25+/m0/s1
• InChIKey: DFPITMMSRVJLIR-IYQMJIGWSA-N
• XLogP: -0.63
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 162910648) is 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is C/C=C1\[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)[C@H]1CC(=O)OC.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is DFPITMMSRVJLIR-IYQMJIGWSA-N. The full InChI is InChI=1S/C25H32O13/c1-3-13-14(9-19(29)34-2)15(23(33)35-7-6-12-4-5-16(27)17(28)8-12)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18-,20+,21-,22-,24-,25+/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 540.52 g/mol, XLogP of -0.63, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 162910648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).