(4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid

C14H22O7 — CID 139589502

IUPAC(4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
SMILESC[C@H](CC[C@H](O)C=CC(=O)O)OC(=O)C=C[C@@H](O)[C@H](C)O
InChIInChI=1S/C14H22O7/c1-9(3-4-11(16)5-7-13(18)19)21-14(20)8-6-12(17)10(2)15/h5-12,15-17H,3-4H2,1-2H3,(H,18,19)/t9-,10+,11+,12-/m1/s1
InChIKeyIBCGSBLAZKITEU-NOOOWODRSA-N
MW302.32 g/mol
LogP-0.00
Rot. Bonds9

About (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid

(4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid (PubChem CID 139589502) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid.

Molecular Properties

Compound Name(4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
PubChem CID139589502
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name(4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
SMILESC[C@H](CC[C@H](O)C=CC(=O)O)OC(=O)C=C[C@@H](O)[C@H](C)O
InChIInChI=1S/C14H22O7/c1-9(3-4-11(16)5-7-13(18)19)21-14(20)8-6-12(17)10(2)15/h5-12,15-17H,3-4H2,1-2H3,(H,18,19)/t9-,10+,11+,12-/m1/s1
InChIKeyIBCGSBLAZKITEU-NOOOWODRSA-N
XLogP-0.00
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The IUPAC name of (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid (CID 139589502) is (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid.
What is the SMILES notation for (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The canonical SMILES for (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid is C[C@H](CC[C@H](O)C=CC(=O)O)OC(=O)C=C[C@@H](O)[C@H](C)O.
What is the InChIKey of (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
The InChIKey is IBCGSBLAZKITEU-NOOOWODRSA-N. The full InChI is InChI=1S/C14H22O7/c1-9(3-4-11(16)5-7-13(18)19)21-14(20)8-6-12(17)10(2)15/h5-12,15-17H,3-4H2,1-2H3,(H,18,19)/t9-,10+,11+,12-/m1/s1.
What are the key properties of (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid?
(4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid has a molecular weight of 302.32 g/mol, XLogP of -0.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-[(4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-hydroxyoct-2-enoic acid is sourced from PubChem (CID 139589502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).