[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate

C75H104O11 — CID 10034280

IUPAC[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate
SMILESCCCCCCCCCCCCCCC(OC(=O)c1c(C)cc(C)cc1C)C(CC[C@H](OC(=O)c1c(C)cc(C)cc1C)[C@H]1CC[C@H](CCCCCC(CC2=CC(C)OC2=O)OC(=O)c2c(C)cc(C)cc2C)O1)OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C75H104O11/c1-15-16-17-18-19-20-21-22-23-24-25-29-32-63(84-73(78)68-53(8)39-48(3)40-54(68)9)65(85-74(79)69-55(10)41-49(4)42-56(69)11)35-36-66(86-75(80)70-57(12)43-50(5)44-58(70)13)64-34-33-61(82-64)30-27-26-28-31-62(46-60-45-59(14)81-71(60)76)83-72(77)67-51(6)37-47(2)38-52(67)7/h37-45,59,61-66H,15-36,46H2,1-14H3/t59?,61-,62?,63?,64+,65?,66-/m0/s1
InChIKeyCZQPTCHTQYECIN-VCMYEMCJSA-N
MW1181.65 g/mol
LogP18.22
Rot. Bonds34

About [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate

[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 10034280) has the molecular formula C75H104O11 and a molecular weight of 1181.65 g/mol. Its IUPAC name is [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID10034280
Molecular FormulaC75H104O11
Molecular Weight1181.65 g/mol
Exact Mass1180.76
IUPAC Name[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate
SMILESCCCCCCCCCCCCCCC(OC(=O)c1c(C)cc(C)cc1C)C(CC[C@H](OC(=O)c1c(C)cc(C)cc1C)[C@H]1CC[C@H](CCCCCC(CC2=CC(C)OC2=O)OC(=O)c2c(C)cc(C)cc2C)O1)OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C75H104O11/c1-15-16-17-18-19-20-21-22-23-24-25-29-32-63(84-73(78)68-53(8)39-48(3)40-54(68)9)65(85-74(79)69-55(10)41-49(4)42-56(69)11)35-36-66(86-75(80)70-57(12)43-50(5)44-58(70)13)64-34-33-61(82-64)30-27-26-28-31-62(46-60-45-59(14)81-71(60)76)83-72(77)67-51(6)37-47(2)38-52(67)7/h37-45,59,61-66H,15-36,46H2,1-14H3/t59?,61-,62?,63?,64+,65?,66-/m0/s1
InChIKeyCZQPTCHTQYECIN-VCMYEMCJSA-N
XLogP18.22
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.65
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-[(2R)-9-[(2S,5R)-5-[(1R,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
CID 102426453
(2S)-4-[(2R)-9-[(2S,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
CID 10484253
(2S)-4-[(2R)-7-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
CID 162894051
(2R)-4-[(2R)-7-[(2S,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
CID 162894052
(2R)-4-[(2R)-7-[(2S,5R)-5-[(1S,4S)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
CID 158133665
[(1R)-1-[(2R,5R)-5-[(1R)-1-(2,4,6-trimethylbenzoyl)oxypentyl]oxolan-2-yl]pentyl] 2,4,6-trimethylbenzoate
CID 10369943
(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 154497046
1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
CID 163063085
[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
CID 71615173
(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
CID 163050748
(2S)-2-methyl-4-[(2R,5R,6R)-2,5,6-trihydroxy-11-[(2S,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 163009920
(2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 162943454

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate (CID 10034280) is [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate is CCCCCCCCCCCCCCC(OC(=O)c1c(C)cc(C)cc1C)C(CC[C@H](OC(=O)c1c(C)cc(C)cc1C)[C@H]1CC[C@H](CCCCCC(CC2=CC(C)OC2=O)OC(=O)c2c(C)cc(C)cc2C)O1)OC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is CZQPTCHTQYECIN-VCMYEMCJSA-N. The full InChI is InChI=1S/C75H104O11/c1-15-16-17-18-19-20-21-22-23-24-25-29-32-63(84-73(78)68-53(8)39-48(3)40-54(68)9)65(85-74(79)69-55(10)41-49(4)42-56(69)11)35-36-66(86-75(80)70-57(12)43-50(5)44-58(70)13)64-34-33-61(82-64)30-27-26-28-31-62(46-60-45-59(14)81-71(60)76)83-72(77)67-51(6)37-47(2)38-52(67)7/h37-45,59,61-66H,15-36,46H2,1-14H3/t59?,61-,62?,63?,64+,65?,66-/m0/s1.
What are the key properties of [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate?
[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 1181.65 g/mol, XLogP of 18.22, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 10034280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).