1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate

C19H26O11 — CID 146659291

IUPAC1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)/C=C/C(=O)OC)OC[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C19H26O11/c1-5-12(20)27-11-10-26-19(30-16(24)9-8-15(23)25-4)18(29-14(22)7-3)17(11)28-13(21)6-2/h8-9,11,17-19H,5-7,10H2,1-4H3/b9-8+/t11-,17-,18-,19-/m1/s1
InChIKeyHLSHBGJLZZJAMU-MXVLMGDCSA-N
MW430.41 g/mol
LogP0.58
Rot. Bonds9

About 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate (PubChem CID 146659291) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
PubChem CID146659291
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
SMILESCCC(=O)O[C@H]1[C@@H](OC(=O)/C=C/C(=O)OC)OC[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C19H26O11/c1-5-12(20)27-11-10-26-19(30-16(24)9-8-15(23)25-4)18(29-14(22)7-3)17(11)28-13(21)6-2/h8-9,11,17-19H,5-7,10H2,1-4H3/b9-8+/t11-,17-,18-,19-/m1/s1
InChIKeyHLSHBGJLZZJAMU-MXVLMGDCSA-N
XLogP0.58
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate (CID 146659291) is 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate is CCC(=O)O[C@H]1[C@@H](OC(=O)/C=C/C(=O)OC)OC[C@@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?
The InChIKey is HLSHBGJLZZJAMU-MXVLMGDCSA-N. The full InChI is InChI=1S/C19H26O11/c1-5-12(20)27-11-10-26-19(30-16(24)9-8-15(23)25-4)18(29-14(22)7-3)17(11)28-13(21)6-2/h8-9,11,17-19H,5-7,10H2,1-4H3/b9-8+/t11-,17-,18-,19-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate has a molecular weight of 430.41 g/mol, XLogP of 0.58, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 146659291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).