[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate

C18H24O9 — CID 87395741

IUPAC[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C18H24O9/c1-9(2)16(22)25-8-13(26-17(23)10(3)4)15(14(21)12(20)7-19)27-18(24)11(5)6/h7,12-15,20-21H,1,3,5,8H2,2,4,6H3/t12-,13+,14+,15+/m0/s1
InChIKeyFWJLEZPKBDHEMF-GBJTYRQASA-N
MW384.38 g/mol
LogP0.00
Rot. Bonds11

About [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate

[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 87395741) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID87395741
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C18H24O9/c1-9(2)16(22)25-8-13(26-17(23)10(3)4)15(14(21)12(20)7-19)27-18(24)11(5)6/h7,12-15,20-21H,1,3,5,8H2,2,4,6H3/t12-,13+,14+,15+/m0/s1
InChIKeyFWJLEZPKBDHEMF-GBJTYRQASA-N
XLogP0.00
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate
CID 57346805
2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 88603957
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3,3-trimethoxypropyl 2-methylprop-2-enoate
CID 123499997
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate (CID 87395741) is [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is FWJLEZPKBDHEMF-GBJTYRQASA-N. The full InChI is InChI=1S/C18H24O9/c1-9(2)16(22)25-8-13(26-17(23)10(3)4)15(14(21)12(20)7-19)27-18(24)11(5)6/h7,12-15,20-21H,1,3,5,8H2,2,4,6H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate?
[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of 0.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87395741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).