[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate

C17H18O9 — CID 126578301

IUPAC[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1OC[C@@H](OC(=O)C=C)[C@H](OC(=O)C=C)[C@H]1OC(=O)C=C
InChIInChI=1S/C17H18O9/c1-5-11(18)23-10-9-22-17(26-14(21)8-4)16(25-13(20)7-3)15(10)24-12(19)6-2/h5-8,10,15-17H,1-4,9H2/t10-,15+,16-,17?/m1/s1
InChIKeyAQCVAGDHUZOZOR-NLHXFMCVSA-N
MW366.32 g/mol
LogP0.37
Rot. Bonds8

About [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate

[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate (PubChem CID 126578301) has the molecular formula C17H18O9 and a molecular weight of 366.32 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate
PubChem CID126578301
Molecular FormulaC17H18O9
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1OC[C@@H](OC(=O)C=C)[C@H](OC(=O)C=C)[C@H]1OC(=O)C=C
InChIInChI=1S/C17H18O9/c1-5-11(18)23-10-9-22-17(26-14(21)8-4)16(25-13(20)7-3)15(10)24-12(19)6-2/h5-8,10,15-17H,1-4,9H2/t10-,15+,16-,17?/m1/s1
InChIKeyAQCVAGDHUZOZOR-NLHXFMCVSA-N
XLogP0.37
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.37
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
bis[(2S,3R,4S,5S)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146628844
[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate
CID 118460578
[(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,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate
CID 146245104
1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146659291
(E)-4-oxo-4-[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl]oxybut-2-enoic acid
CID 146628891
[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate
CID 174779145
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid
CID 168912916
[(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate
CID 137428540
(3-methyloxolan-2-yl) prop-2-enoate
CID 152547520

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate?
The IUPAC name of [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate (CID 126578301) is [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate.
What is the SMILES notation for [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate?
The canonical SMILES for [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate is C=CC(=O)OC1OC[C@@H](OC(=O)C=C)[C@H](OC(=O)C=C)[C@H]1OC(=O)C=C.
What is the InChIKey of [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate?
The InChIKey is AQCVAGDHUZOZOR-NLHXFMCVSA-N. The full InChI is InChI=1S/C17H18O9/c1-5-11(18)23-10-9-22-17(26-14(21)8-4)16(25-13(20)7-3)15(10)24-12(19)6-2/h5-8,10,15-17H,1-4,9H2/t10-,15+,16-,17?/m1/s1.
What are the key properties of [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate?
[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate has a molecular weight of 366.32 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate is sourced from PubChem (CID 126578301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).