[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate

C40H74O16 — CID 91352957

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate
SMILESCCCCCCOC(CCCCCC)(C(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO)C(CCCCCC)(OCCCCCC)C(O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C40H74O16/c1-5-9-13-17-21-39(53-23-19-15-11-7-3,36(50)32(48)31(47)30(46)29(45)27(43)25-41)40(22-18-14-10-6-2,54-24-20-16-12-8-4)38(52)56-35-33(49)37(51)55-34(35)28(44)26-42/h27-32,34-36,41-48,50H,5-26H2,1-4H3/t27?,28-,29?,30?,31?,32?,34+,35?,36?,39?,40?/m0/s1
InChIKeyZPPLVPROVPABJK-MOJMOMLNSA-N
MW811.02 g/mol
LogP1.52
Rot. Bonds34

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate (PubChem CID 91352957) has the molecular formula C40H74O16 and a molecular weight of 811.02 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate
PubChem CID91352957
Molecular FormulaC40H74O16
Molecular Weight811.02 g/mol
Exact Mass810.50
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate
SMILESCCCCCCOC(CCCCCC)(C(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO)C(CCCCCC)(OCCCCCC)C(O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C40H74O16/c1-5-9-13-17-21-39(53-23-19-15-11-7-3,36(50)32(48)31(47)30(46)29(45)27(43)25-41)40(22-18-14-10-6-2,54-24-20-16-12-8-4)38(52)56-35-33(49)37(51)55-34(35)28(44)26-42/h27-32,34-36,41-48,50H,5-26H2,1-4H3/t27?,28-,29?,30?,31?,32?,34+,35?,36?,39?,40?/m0/s1
InChIKeyZPPLVPROVPABJK-MOJMOMLNSA-N
XLogP1.52
TPSA270.20 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 51.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate 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)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] (2R,3R)-2,3,4-trihydroxybutanoate
CID 54419445
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91383268
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-silyloxyoxolane-2,3-dione
CID 123360045
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[3-hydroxy-1-(2-hydroxypropoxy)-2-octoxypropoxy]oxolane-2,3-dione
CID 90792660
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123
[(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxooxolan-3-yl] 2,3,4,5,6,7-hexahydroxyheptanoate
CID 90992471
[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite
CID 90746251
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
CID 90799333
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
CID 54319109
[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
CID 54516652
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
CID 88668429
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate (CID 91352957) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate is CCCCCCOC(CCCCCC)(C(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO)C(CCCCCC)(OCCCCCC)C(O)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate?
The InChIKey is ZPPLVPROVPABJK-MOJMOMLNSA-N. The full InChI is InChI=1S/C40H74O16/c1-5-9-13-17-21-39(53-23-19-15-11-7-3,36(50)32(48)31(47)30(46)29(45)27(43)25-41)40(22-18-14-10-6-2,54-24-20-16-12-8-4)38(52)56-35-33(49)37(51)55-34(35)28(44)26-42/h27-32,34-36,41-48,50H,5-26H2,1-4H3/t27?,28-,29?,30?,31?,32?,34+,35?,36?,39?,40?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate has a molecular weight of 811.02 g/mol, XLogP of 1.52, 34 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihexoxy-2,3-dihexyl-4,5,6,7,8,9,10-heptahydroxydecanoate is sourced from PubChem (CID 91352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).