4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate

C28H49NO6 — CID 70574285

IUPAC4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate
SMILESCCCCCCCCCCCCCCCCC=CC(CC(=O)OC)C(=O)OC12COCN1COC2
InChIInChI=1S/C28H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(20-26(30)32-2)27(31)35-28-21-33-23-29(28)24-34-22-28/h18-19,25H,3-17,20-24H2,1-2H3
InChIKeyZBSCFTTXJDMUHS-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.11
Rot. Bonds20

About 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate

4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate (PubChem CID 70574285) has the molecular formula C28H49NO6 and a molecular weight of 495.70 g/mol. Its IUPAC name is 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate
PubChem CID70574285
Molecular FormulaC28H49NO6
Molecular Weight495.70 g/mol
Exact Mass495.36
IUPAC Name4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate
SMILESCCCCCCCCCCCCCCCCC=CC(CC(=O)OC)C(=O)OC12COCN1COC2
InChIInChI=1S/C28H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(20-26(30)32-2)27(31)35-28-21-33-23-29(28)24-34-22-28/h18-19,25H,3-17,20-24H2,1-2H3
InChIKeyZBSCFTTXJDMUHS-UHFFFAOYSA-N
XLogP6.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate with MolForge

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Related Compounds

dimethyl 2-oct-1-enylbutanedioate
CID 57260825
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid
CID 74934283
ethyl (E)-3-methoxydec-4-enoate
CID 139473477
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
2-pentadec-1-enylbutanediamide
CID 140575926
diphenyl 2-dodec-1-enylbutanedioate;mercury
CID 174604431
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
methyl (E)-3-methylnon-4-enoate
CID 14170346

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate?
The IUPAC name of 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate (CID 70574285) is 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate?
The canonical SMILES for 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate is CCCCCCCCCCCCCCCCC=CC(CC(=O)OC)C(=O)OC12COCN1COC2.
What is the InChIKey of 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate?
The InChIKey is ZBSCFTTXJDMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(20-26(30)32-2)27(31)35-28-21-33-23-29(28)24-34-22-28/h18-19,25H,3-17,20-24H2,1-2H3.
What are the key properties of 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate?
4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate has a molecular weight of 495.70 g/mol, XLogP of 6.11, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate is sourced from PubChem (CID 70574285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).