[2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate

C21H32O12 — CID 59266783

IUPAC[2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COC(COC(OC(=O)C=C)C(C)O)C(O)CC(O)COC(=O)C=C
InChIInChI=1S/C21H32O12/c1-5-18(26)30-9-14(23)8-16(25)17(29-10-15(24)11-31-19(27)6-2)12-32-21(13(4)22)33-20(28)7-3/h5-7,13-17,21-25H,1-3,8-12H2,4H3
InChIKeyACDLRNMYPXSAFD-UHFFFAOYSA-N
MW476.48 g/mol
LogP-1.24
Rot. Bonds18

About [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate

[2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate (PubChem CID 59266783) has the molecular formula C21H32O12 and a molecular weight of 476.48 g/mol. Its IUPAC name is [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate.

Molecular Properties

Compound Name[2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate
PubChem CID59266783
Molecular FormulaC21H32O12
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Name[2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COC(COC(OC(=O)C=C)C(C)O)C(O)CC(O)COC(=O)C=C
InChIInChI=1S/C21H32O12/c1-5-18(26)30-9-14(23)8-16(25)17(29-10-15(24)11-31-19(27)6-2)12-32-21(13(4)22)33-20(28)7-3/h5-7,13-17,21-25H,1-3,8-12H2,4H3
InChIKeyACDLRNMYPXSAFD-UHFFFAOYSA-N
XLogP-1.24
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-1-prop-2-enoxypropyl) prop-2-enoate
CID 174425123
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428957
2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propyl prop-2-enoate
CID 21458421
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
CID 173498844

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate?
The IUPAC name of [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate (CID 59266783) is [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate.
What is the SMILES notation for [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate?
The canonical SMILES for [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate is C=CC(=O)OCC(O)COC(COC(OC(=O)C=C)C(C)O)C(O)CC(O)COC(=O)C=C.
What is the InChIKey of [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate?
The InChIKey is ACDLRNMYPXSAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O12/c1-5-18(26)30-9-14(23)8-16(25)17(29-10-15(24)11-31-19(27)6-2)12-32-21(13(4)22)33-20(28)7-3/h5-7,13-17,21-25H,1-3,8-12H2,4H3.
What are the key properties of [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate?
[2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate has a molecular weight of 476.48 g/mol, XLogP of -1.24, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-6-(2-hydroxy-1-prop-2-enoyloxypropoxy)-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)hexyl] prop-2-enoate is sourced from PubChem (CID 59266783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).