2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate

C20H30O11 — CID 126615461

IUPAC2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H30O11/c1-12(2)20(24)27-9-7-25-6-8-26-18-10-16(29-14(4)22)19(30-15(5)23)17(31-18)11-28-13(3)21/h16-19H,1,6-11H2,2-5H3/t16-,17-,18-,19-/m1/s1
InChIKeyWNVSRLVMLLRHRM-NCXUSEDFSA-N
MW446.45 g/mol
LogP0.68
Rot. Bonds12

About 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate

2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 126615461) has the molecular formula C20H30O11 and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
PubChem CID126615461
Molecular FormulaC20H30O11
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H30O11/c1-12(2)20(24)27-9-7-25-6-8-26-18-10-16(29-14(4)22)19(30-15(5)23)17(31-18)11-28-13(3)21/h16-19H,1,6-11H2,2-5H3/t16-,17-,18-,19-/m1/s1
InChIKeyWNVSRLVMLLRHRM-NCXUSEDFSA-N
XLogP0.68
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 126647911
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
tert-butyl 4-[2-[2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[(4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzoate
CID 155698444
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate (CID 126615461) is 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is WNVSRLVMLLRHRM-NCXUSEDFSA-N. The full InChI is InChI=1S/C20H30O11/c1-12(2)20(24)27-9-7-25-6-8-26-18-10-16(29-14(4)22)19(30-15(5)23)17(31-18)11-28-13(3)21/h16-19H,1,6-11H2,2-5H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 446.45 g/mol, XLogP of 0.68, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 126615461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).