1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate

C23H32O13 — CID 151888132

IUPAC1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
SMILESCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/C(=O)OC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C23H32O13/c1-6-14(24)31-12-13-20(33-15(25)7-2)21(34-16(26)8-3)22(35-17(27)9-4)23(32-13)36-19(29)11-10-18(28)30-5/h10-11,13,20-23H,6-9,12H2,1-5H3/b11-10+/t13-,20-,21+,22-,23+/m1/s1
InChIKeySQDRSVAIBXSLKG-UFTOWEAHSA-N
MW516.50 g/mol
LogP0.90
Rot. Bonds12

About 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate (PubChem CID 151888132) has the molecular formula C23H32O13 and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
PubChem CID151888132
Molecular FormulaC23H32O13
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
SMILESCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/C(=O)OC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C23H32O13/c1-6-14(24)31-12-13-20(33-15(25)7-2)21(34-16(26)8-3)22(35-17(27)9-4)23(32-13)36-19(29)11-10-18(28)30-5/h10-11,13,20-23H,6-9,12H2,1-5H3/b11-10+/t13-,20-,21+,22-,23+/m1/s1
InChIKeySQDRSVAIBXSLKG-UFTOWEAHSA-N
XLogP0.90
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 146628856
(E)-4-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628883
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628887
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 166766719
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
1-O-methyl 4-O-[(2R,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] (E)-but-2-enedioate
CID 146659291
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] (E)-but-2-enedioate
CID 169130800
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate (CID 151888132) is 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate is CCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/C(=O)OC)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
The InChIKey is SQDRSVAIBXSLKG-UFTOWEAHSA-N. The full InChI is InChI=1S/C23H32O13/c1-6-14(24)31-12-13-20(33-15(25)7-2)21(34-16(26)8-3)22(35-17(27)9-4)23(32-13)36-19(29)11-10-18(28)30-5/h10-11,13,20-23H,6-9,12H2,1-5H3/b11-10+/t13-,20-,21+,22-,23+/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate has a molecular weight of 516.50 g/mol, XLogP of 0.90, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 151888132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).