[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate

C19H24O9 — CID 144922848

IUPAC[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(=C)C)C(OC(C)=O)OC[C@H]1OC(=O)C(=C)C
InChIInChI=1S/C19H24O9/c1-9(2)16(21)26-13-8-24-19(25-12(7)20)15(28-18(23)11(5)6)14(13)27-17(22)10(3)4/h13-15,19H,1,3,5,8H2,2,4,6-7H3/t13-,14-,15+,19?/m1/s1
InChIKeyAEZAUWBWOAEGKH-HIPPRFIVSA-N
MW396.39 g/mol
LogP1.37
Rot. Bonds7

About [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate

[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate (PubChem CID 144922848) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
PubChem CID144922848
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(=C)C)C(OC(C)=O)OC[C@H]1OC(=O)C(=C)C
InChIInChI=1S/C19H24O9/c1-9(2)16(21)26-13-8-24-19(25-12(7)20)15(28-18(23)11(5)6)14(13)27-17(22)10(3)4/h13-15,19H,1,3,5,8H2,2,4,6-7H3/t13-,14-,15+,19?/m1/s1
InChIKeyAEZAUWBWOAEGKH-HIPPRFIVSA-N
XLogP1.37
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R)-5-(1-hydroxy-2-methylprop-2-enoxy)-4,6-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 146531188
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate
CID 142978629
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate (CID 144922848) is [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(=C)C)C(OC(C)=O)OC[C@H]1OC(=O)C(=C)C.
What is the InChIKey of [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
The InChIKey is AEZAUWBWOAEGKH-HIPPRFIVSA-N. The full InChI is InChI=1S/C19H24O9/c1-9(2)16(21)26-13-8-24-19(25-12(7)20)15(28-18(23)11(5)6)14(13)27-17(22)10(3)4/h13-15,19H,1,3,5,8H2,2,4,6-7H3/t13-,14-,15+,19?/m1/s1.
What are the key properties of [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate?
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate has a molecular weight of 396.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 144922848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).