[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate

C19H30O9 — CID 154935667

IUPAC[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate
SMILESC/C=C(\OC(=O)CC)[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](CO)OC(=O)CC
InChIInChI=1S/C19H30O9/c1-6-12(25-14(21)7-2)18(27-16(23)9-4)19(28-17(24)10-5)13(11-20)26-15(22)8-3/h6,13,18-20H,7-11H2,1-5H3/b12-6-/t13-,18+,19-/m1/s1
InChIKeyWSSFMMYVWSDXIC-SWAZGABGSA-N
MW402.44 g/mol
LogP1.80
Rot. Bonds12

About [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate

[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate (PubChem CID 154935667) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate.

Molecular Properties

Compound Name[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate
PubChem CID154935667
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate
SMILESC/C=C(\OC(=O)CC)[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](CO)OC(=O)CC
InChIInChI=1S/C19H30O9/c1-6-12(25-14(21)7-2)18(27-16(23)9-4)19(28-17(24)10-5)13(11-20)26-15(22)8-3/h6,13,18-20H,7-11H2,1-5H3/b12-6-/t13-,18+,19-/m1/s1
InChIKeyWSSFMMYVWSDXIC-SWAZGABGSA-N
XLogP1.80
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate?
The IUPAC name of [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate (CID 154935667) is [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate.
What is the SMILES notation for [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate?
The canonical SMILES for [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate is C/C=C(\OC(=O)CC)[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](CO)OC(=O)CC.
What is the InChIKey of [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate?
The InChIKey is WSSFMMYVWSDXIC-SWAZGABGSA-N. The full InChI is InChI=1S/C19H30O9/c1-6-12(25-14(21)7-2)18(27-16(23)9-4)19(28-17(24)10-5)13(11-20)26-15(22)8-3/h6,13,18-20H,7-11H2,1-5H3/b12-6-/t13-,18+,19-/m1/s1.
What are the key properties of [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate?
[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate has a molecular weight of 402.44 g/mol, XLogP of 1.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate is sourced from PubChem (CID 154935667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).