(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid

C16H26O9 — CID 124905070

IUPAC(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
SMILESCC1=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]([C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C16H26O9/c1-7-2-3-8(9(4-17)15(22)23)10(7)6-24-16-14(21)13(20)12(19)11(5-18)25-16/h8-9,11-14,16-21H,2-6H2,1H3,(H,22,23)/t8-,9-,11+,12+,13-,14+,16+/m1/s1
InChIKeyIVUFRBWVXKXZMM-JVZJHLHDSA-N
MW362.38 g/mol
LogP-1.78
Rot. Bonds7

About (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid

(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid (PubChem CID 124905070) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
PubChem CID124905070
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
SMILESCC1=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]([C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C16H26O9/c1-7-2-3-8(9(4-17)15(22)23)10(7)6-24-16-14(21)13(20)12(19)11(5-18)25-16/h8-9,11-14,16-21H,2-6H2,1H3,(H,22,23)/t8-,9-,11+,12+,13-,14+,16+/m1/s1
InChIKeyIVUFRBWVXKXZMM-JVZJHLHDSA-N
XLogP-1.78
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 5-1.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[(1S)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905069
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
(6R)-3-methyl-6-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 162862824
5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
CID 18652371
[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate
CID 156580766
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid (CID 124905070) is (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid is CC1=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]([C@@H](CO)C(=O)O)CC1.
What is the InChIKey of (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid?
The InChIKey is IVUFRBWVXKXZMM-JVZJHLHDSA-N. The full InChI is InChI=1S/C16H26O9/c1-7-2-3-8(9(4-17)15(22)23)10(7)6-24-16-14(21)13(20)12(19)11(5-18)25-16/h8-9,11-14,16-21H,2-6H2,1H3,(H,22,23)/t8-,9-,11+,12+,13-,14+,16+/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid?
(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid has a molecular weight of 362.38 g/mol, XLogP of -1.78, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid is sourced from PubChem (CID 124905070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).