4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate

C23H33NO12 — CID 166766719

IUPAC4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)OC)[C@H](N=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C23H33NO12/c1-5-8-16(26)32-13-14-21(34-17(27)9-6-2)22(35-18(28)10-7-3)20(24-30)23(33-14)36-19(29)12-11-15(25)31-4/h11-12,14,20-23H,5-10,13H2,1-4H3/b12-11+/t14-,20-,21-,22-,23-/m1/s1
InChIKeySMZJHLREAQOFSV-CAYXRQMJSA-N
MW515.51 g/mol
LogP1.89
Rot. Bonds14

About 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 166766719) has the molecular formula C23H33NO12 and a molecular weight of 515.51 g/mol. Its IUPAC name is 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID166766719
Molecular FormulaC23H33NO12
Molecular Weight515.51 g/mol
Exact Mass515.20
IUPAC Name4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)OC)[C@H](N=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C23H33NO12/c1-5-8-16(26)32-13-14-21(34-17(27)9-6-2)22(35-18(28)10-7-3)20(24-30)23(33-14)36-19(29)12-11-15(25)31-4/h11-12,14,20-23H,5-10,13H2,1-4H3/b12-11+/t14-,20-,21-,22-,23-/m1/s1
InChIKeySMZJHLREAQOFSV-CAYXRQMJSA-N
XLogP1.89
TPSA170.16 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 51.89
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'}

Analyze 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

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
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
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
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
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
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,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 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) is 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate is CCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/C(=O)OC)[C@H](N=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is SMZJHLREAQOFSV-CAYXRQMJSA-N. The full InChI is InChI=1S/C23H33NO12/c1-5-8-16(26)32-13-14-21(34-17(27)9-6-2)22(35-18(28)10-7-3)20(24-30)23(33-14)36-19(29)12-11-15(25)31-4/h11-12,14,20-23H,5-10,13H2,1-4H3/b12-11+/t14-,20-,21-,22-,23-/m1/s1.
What are the key properties of 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 515.51 g/mol, XLogP of 1.89, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R,3R,4R,5S,6R)-4,5-di(butanoyloxy)-6-(butanoyloxymethyl)-3-nitrosooxan-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 166766719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).