[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate

C18H28O8 — CID 24770706

IUPAC[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
SMILESC=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O)CCC(=O)O[C@@H](C)[C@H](O)C=C
InChIInChI=1S/C18H28O8/c1-6-14(19)12(4)25-17(22)9-8-15(20)13(5)26-18(23)10-11(3)24-16(21)7-2/h6-7,11-15,19-20H,1-2,8-10H2,3-5H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyMCEXMCGFROMIOQ-GZBLMMOJSA-N
MW372.41 g/mol
LogP1.05
Rot. Bonds12

About [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate

[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate (PubChem CID 24770706) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
PubChem CID24770706
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
SMILESC=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O)CCC(=O)O[C@@H](C)[C@H](O)C=C
InChIInChI=1S/C18H28O8/c1-6-14(19)12(4)25-17(22)9-8-15(20)13(5)26-18(23)10-11(3)24-16(21)7-2/h6-7,11-15,19-20H,1-2,8-10H2,3-5H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyMCEXMCGFROMIOQ-GZBLMMOJSA-N
XLogP1.05
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The IUPAC name of [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate (CID 24770706) is [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate.
What is the SMILES notation for [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The canonical SMILES for [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate is C=CC(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O)CCC(=O)O[C@@H](C)[C@H](O)C=C.
What is the InChIKey of [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
The InChIKey is MCEXMCGFROMIOQ-GZBLMMOJSA-N. The full InChI is InChI=1S/C18H28O8/c1-6-14(19)12(4)25-17(22)9-8-15(20)13(5)26-18(23)10-11(3)24-16(21)7-2/h6-7,11-15,19-20H,1-2,8-10H2,3-5H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate?
[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate has a molecular weight of 372.41 g/mol, XLogP of 1.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate is sourced from PubChem (CID 24770706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).