(3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid

C20H26O12 — CID 102234277

About (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid

(3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid (PubChem CID 102234277) has the molecular formula C20H26O12 and a molecular weight of 458.42 g/mol. Its IUPAC name is (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid
• PubChem CID: 102234277
• Molecular Formula: C20H26O12
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.14
• IUPAC Name: (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid
• SMILES: O=C(O)C[C@H](O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C20H26O12/c21-8-12(23)13(7-15(24)25)31-20-19(29)18(28)17(27)14(32-20)9-30-16(26)6-3-10-1-4-11(22)5-2-10/h1-6,12-14,17-23,27-29H,7-9H2,(H,24,25)/b6-3-/t12-,13+,14-,17-,18+,19-,20-/m1/s1
• InChIKey: GHOGQABAVQDNFP-HTGWFQLWSA-N
• XLogP: -2.03
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid?

The IUPAC name of (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid (CID 102234277) is (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid.

What is the SMILES notation for (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid?

The canonical SMILES for (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid is O=C(O)C[C@H](O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid?

The InChIKey is GHOGQABAVQDNFP-HTGWFQLWSA-N. The full InChI is InChI=1S/C20H26O12/c21-8-12(23)13(7-15(24)25)31-20-19(29)18(28)17(27)14(32-20)9-30-16(26)6-3-10-1-4-11(22)5-2-10/h1-6,12-14,17-23,27-29H,7-9H2,(H,24,25)/b6-3-/t12-,13+,14-,17-,18+,19-,20-/m1/s1.

What are the key properties of (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid?

(3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid has a molecular weight of 458.42 g/mol, XLogP of -2.03, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 102234277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).