2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid

C25H32O13 — CID 162861556

IUPAC2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
SMILESC[C@H](C=CC[C@@H]1C(=O)CC[C@H]1CC(=O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32O13/c1-11(3-2-4-14-12(9-19(29)30)5-6-15(14)26)37-25-23(34)22(33)21(32)18(38-25)10-36-24(35)13-7-16(27)20(31)17(28)8-13/h2-3,7-8,11-12,14,18,21-23,25,27-28,31-34H,4-6,9-10H2,1H3,(H,29,30)/t11-,12+,14+,18-,21-,22+,23-,25-/m1/s1
InChIKeyGVYRDMUQLHIZPL-AZNJNVJMSA-N
MW540.52 g/mol
LogP0.19
Rot. Bonds10

About 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid

2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid (PubChem CID 162861556) has the molecular formula C25H32O13 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
PubChem CID162861556
Molecular FormulaC25H32O13
Molecular Weight540.52 g/mol
Exact Mass540.18
IUPAC Name2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
SMILESC[C@H](C=CC[C@@H]1C(=O)CC[C@H]1CC(=O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32O13/c1-11(3-2-4-14-12(9-19(29)30)5-6-15(14)26)37-25-23(34)22(33)21(32)18(38-25)10-36-24(35)13-7-16(27)20(31)17(28)8-13/h2-3,7-8,11-12,14,18,21-23,25,27-28,31-34H,4-6,9-10H2,1H3,(H,29,30)/t11-,12+,14+,18-,21-,22+,23-,25-/m1/s1
InChIKeyGVYRDMUQLHIZPL-AZNJNVJMSA-N
XLogP0.19
TPSA220.51 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 50.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 77140105
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
2-[(1R,2R)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]acetic acid
CID 162940427
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 101093539
2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 5281204
2-[3-oxo-2-[(E)-4-sulfooxypent-2-enyl]cyclopentyl]acetic acid
CID 87909352
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162931147
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-oxopyran-3-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 132937861
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 131700897

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid (CID 162861556) is 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid is C[C@H](C=CC[C@@H]1C(=O)CC[C@H]1CC(=O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?
The InChIKey is GVYRDMUQLHIZPL-AZNJNVJMSA-N. The full InChI is InChI=1S/C25H32O13/c1-11(3-2-4-14-12(9-19(29)30)5-6-15(14)26)37-25-23(34)22(33)21(32)18(38-25)10-36-24(35)13-7-16(27)20(31)17(28)8-13/h2-3,7-8,11-12,14,18,21-23,25,27-28,31-34H,4-6,9-10H2,1H3,(H,29,30)/t11-,12+,14+,18-,21-,22+,23-,25-/m1/s1.
What are the key properties of 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid?
2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid has a molecular weight of 540.52 g/mol, XLogP of 0.19, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid is sourced from PubChem (CID 162861556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).