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

C12H16O13 — CID 54744178

IUPAC1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(OC(=O)/C(O)=C(/O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H16O13/c13-2-4(14)6(17)7(18)8(19)12(24)25-9(11(22)23)3(10(20)21)1-5(15)16/h3-4,6,9,13-14,17-19H,1-2H2,(H,15,16)(H,20,21)(H,22,23)/b8-7-/t3?,4-,6-,9?/m1/s1
InChIKeyBFJZEULEFCCDCW-RQVWVXARSA-N
MW368.25 g/mol
LogP-2.80
Rot. Bonds10

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

1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 54744178) has the molecular formula C12H16O13 and a molecular weight of 368.25 g/mol. Its IUPAC name is 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID54744178
Molecular FormulaC12H16O13
Molecular Weight368.25 g/mol
Exact Mass368.06
IUPAC Name1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(OC(=O)/C(O)=C(/O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H16O13/c13-2-4(14)6(17)7(18)8(19)12(24)25-9(11(22)23)3(10(20)21)1-5(15)16/h3-4,6,9,13-14,17-19H,1-2H2,(H,15,16)(H,20,21)(H,22,23)/b8-7-/t3?,4-,6-,9?/m1/s1
InChIKeyBFJZEULEFCCDCW-RQVWVXARSA-N
XLogP-2.80
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.25
LogP ≤ 5-2.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid (CID 54744178) is 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(OC(=O)/C(O)=C(/O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BFJZEULEFCCDCW-RQVWVXARSA-N. The full InChI is InChI=1S/C12H16O13/c13-2-4(14)6(17)7(18)8(19)12(24)25-9(11(22)23)3(10(20)21)1-5(15)16/h3-4,6,9,13-14,17-19H,1-2H2,(H,15,16)(H,20,21)(H,22,23)/b8-7-/t3?,4-,6-,9?/m1/s1.
What are the key properties of 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid?
1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 368.25 g/mol, XLogP of -2.80, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54744178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).