[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate

C60H102O19 — CID 166010184

IUPAC[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1O[C@@H](OC(=O)CCCCC)C(OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1O[C@@H]1OC(COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)C1OC(=O)CCCCC
InChIInChI=1S/C60H102O19/c1-9-17-25-33-45(61)69-41-43-53(73-47(63)35-27-19-11-3)55(74-48(64)36-28-20-12-4)58(77-51(67)39-31-23-15-7)60(72-43)79-54-44(42-70-46(62)34-26-18-10-2)71-59(78-52(68)40-32-24-16-8)57(76-50(66)38-30-22-14-6)56(54)75-49(65)37-29-21-13-5/h43-44,53-60H,9-42H2,1-8H3/t43?,44?,53-,54+,55-,56-,57?,58?,59-,60-/m0/s1
InChIKeyLCQXKCWZVZNZQG-JAFVVWFMSA-N
MW1127.46 g/mol
LogP11.65
Rot. Bonds44

About [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate

[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate (PubChem CID 166010184) has the molecular formula C60H102O19 and a molecular weight of 1127.46 g/mol. Its IUPAC name is [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
PubChem CID166010184
Molecular FormulaC60H102O19
Molecular Weight1127.46 g/mol
Exact Mass1126.70
IUPAC Name[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1O[C@@H](OC(=O)CCCCC)C(OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1O[C@@H]1OC(COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)C1OC(=O)CCCCC
InChIInChI=1S/C60H102O19/c1-9-17-25-33-45(61)69-41-43-53(73-47(63)35-27-19-11-3)55(74-48(64)36-28-20-12-4)58(77-51(67)39-31-23-15-7)60(72-43)79-54-44(42-70-46(62)34-26-18-10-2)71-59(78-52(68)40-32-24-16-8)57(76-50(66)38-30-22-14-6)56(54)75-49(65)37-29-21-13-5/h43-44,53-60H,9-42H2,1-8H3/t43?,44?,53-,54+,55-,56-,57?,58?,59-,60-/m0/s1
InChIKeyLCQXKCWZVZNZQG-JAFVVWFMSA-N
XLogP11.65
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.46
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate
CID 163115182
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
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 86717251

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate?
The IUPAC name of [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate (CID 166010184) is [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate?
The canonical SMILES for [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate is CCCCCC(=O)OCC1O[C@@H](OC(=O)CCCCC)C(OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1O[C@@H]1OC(COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)C1OC(=O)CCCCC.
What is the InChIKey of [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate?
The InChIKey is LCQXKCWZVZNZQG-JAFVVWFMSA-N. The full InChI is InChI=1S/C60H102O19/c1-9-17-25-33-45(61)69-41-43-53(73-47(63)35-27-19-11-3)55(74-48(64)36-28-20-12-4)58(77-51(67)39-31-23-15-7)60(72-43)79-54-44(42-70-46(62)34-26-18-10-2)71-59(78-52(68)40-32-24-16-8)57(76-50(66)38-30-22-14-6)56(54)75-49(65)37-29-21-13-5/h43-44,53-60H,9-42H2,1-8H3/t43?,44?,53-,54+,55-,56-,57?,58?,59-,60-/m0/s1.
What are the key properties of [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate?
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate has a molecular weight of 1127.46 g/mol, XLogP of 11.65, 44 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate is sourced from PubChem (CID 166010184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).