(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid

C25H32O11 — CID 162851581

IUPAC(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
SMILESC[C@@H]1CC[C@H]([C@@H](CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C25H32O11/c1-13-7-9-15(19(13)24(32)33)16(23(30)31)11-35-25-22(29)21(28)20(27)17(36-25)12-34-18(26)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17,19-22,25,27-29H,7,9,11-12H2,1H3,(H,30,31)(H,32,33)/b10-8+/t13-,15-,16-,17+,19+,20-,21+,22-,25+/m1/s1
InChIKeyPFXBLFQOWSJYIS-XBWXCEJQSA-N
MW508.52 g/mol
LogP0.51
Rot. Bonds10

About (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid

(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid (PubChem CID 162851581) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
PubChem CID162851581
Molecular FormulaC25H32O11
Molecular Weight508.52 g/mol
Exact Mass508.19
IUPAC Name(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
SMILESC[C@@H]1CC[C@H]([C@@H](CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C25H32O11/c1-13-7-9-15(19(13)24(32)33)16(23(30)31)11-35-25-22(29)21(28)20(27)17(36-25)12-34-18(26)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17,19-22,25,27-29H,7,9,11-12H2,1H3,(H,30,31)(H,32,33)/b10-8+/t13-,15-,16-,17+,19+,20-,21+,22-,25+/m1/s1
InChIKeyPFXBLFQOWSJYIS-XBWXCEJQSA-N
XLogP0.51
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

(1S,2S,5S)-2-[1-carboxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
CID 23304675
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
CID 162823300
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163025493
[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 154831931
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 45360089
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56931974
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 132587100
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]propoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 38360727

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid (CID 162851581) is (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid is C[C@@H]1CC[C@H]([C@@H](CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid?
The InChIKey is PFXBLFQOWSJYIS-XBWXCEJQSA-N. The full InChI is InChI=1S/C25H32O11/c1-13-7-9-15(19(13)24(32)33)16(23(30)31)11-35-25-22(29)21(28)20(27)17(36-25)12-34-18(26)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17,19-22,25,27-29H,7,9,11-12H2,1H3,(H,30,31)(H,32,33)/b10-8+/t13-,15-,16-,17+,19+,20-,21+,22-,25+/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid?
(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid has a molecular weight of 508.52 g/mol, XLogP of 0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 162851581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).