(4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid

C24H28O11 — CID 162842039

About (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid

(4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid (PubChem CID 162842039) has the molecular formula C24H28O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid
• PubChem CID: 162842039
• Molecular Formula: C24H28O11
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.16
• IUPAC Name: (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(=CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1
• InChI: InChI=1S/C24H28O11/c1-12-10-16(34-18(27)7-4-13-2-5-14(26)6-3-13)15(19(12)23(31)32)8-9-33-24-22(30)21(29)20(28)17(11-25)35-24/h2-8,16-17,20-22,24-26,28-30H,9-11H2,1H3,(H,31,32)/t16-,17+,20+,21-,22+,24-/m0/s1
• InChIKey: CBJNLOVRAFQEQH-WGCIZREYSA-N
• XLogP: -0.14
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid?

The IUPAC name of (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid (CID 162842039) is (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid.

What is the SMILES notation for (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid?

The canonical SMILES for (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid is CC1=C(C(=O)O)C(=CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1.

What is the InChIKey of (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid?

The InChIKey is CBJNLOVRAFQEQH-WGCIZREYSA-N. The full InChI is InChI=1S/C24H28O11/c1-12-10-16(34-18(27)7-4-13-2-5-14(26)6-3-13)15(19(12)23(31)32)8-9-33-24-22(30)21(29)20(28)17(11-25)35-24/h2-8,16-17,20-22,24-26,28-30H,9-11H2,1H3,(H,31,32)/t16-,17+,20+,21-,22+,24-/m0/s1.

What are the key properties of (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid?

(4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid has a molecular weight of 492.48 g/mol, XLogP of -0.14, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 162842039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).