(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid

C12H16O14 — CID 54744158

IUPAC(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)C[C@@](O)(C(=O)O)[C@H](OC(=O)/C(O)=C(/O)[C@H](O)[C@@H](O)CO)C(=O)O
InChIInChI=1S/C12H16O14/c13-2-3(14)5(17)6(18)7(19)10(22)26-8(9(20)21)12(25,11(23)24)1-4(15)16/h3,5,8,13-14,17-19,25H,1-2H2,(H,15,16)(H,20,21)(H,23,24)/b7-6-/t3-,5+,8+,12-/m0/s1
InChIKeyJDYQFTCVIYZGCF-JYCRNBNFSA-N
MW384.25 g/mol
LogP-3.69
Rot. Bonds10

About (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid

(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 54744158) has the molecular formula C12H16O14 and a molecular weight of 384.25 g/mol. Its IUPAC name is (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID54744158
Molecular FormulaC12H16O14
Molecular Weight384.25 g/mol
Exact Mass384.05
IUPAC Name(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)C[C@@](O)(C(=O)O)[C@H](OC(=O)/C(O)=C(/O)[C@H](O)[C@@H](O)CO)C(=O)O
InChIInChI=1S/C12H16O14/c13-2-3(14)5(17)6(18)7(19)10(22)26-8(9(20)21)12(25,11(23)24)1-4(15)16/h3,5,8,13-14,17-19,25H,1-2H2,(H,15,16)(H,20,21)(H,23,24)/b7-6-/t3-,5+,8+,12-/m0/s1
InChIKeyJDYQFTCVIYZGCF-JYCRNBNFSA-N
XLogP-3.69
TPSA259.58 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500384.25
LogP ≤ 5-3.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid (CID 54744158) is (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)C[C@@](O)(C(=O)O)[C@H](OC(=O)/C(O)=C(/O)[C@H](O)[C@@H](O)CO)C(=O)O.
What is the InChIKey of (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JDYQFTCVIYZGCF-JYCRNBNFSA-N. The full InChI is InChI=1S/C12H16O14/c13-2-3(14)5(17)6(18)7(19)10(22)26-8(9(20)21)12(25,11(23)24)1-4(15)16/h3,5,8,13-14,17-19,25H,1-2H2,(H,15,16)(H,20,21)(H,23,24)/b7-6-/t3-,5+,8+,12-/m0/s1.
What are the key properties of (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 384.25 g/mol, XLogP of -3.69, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).