[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate

C82H144O19 — CID 23405728

IUPAC[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate
SMILESCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C3CCCCC3)[C@@H](OC(=O)CCCCCCCC)[C@H](OC(=O)CCCCCCCC)O[C@@H]2COC(=O)CCCCCCCC)[C@H](OC(=O)CCCCCCCC)[C@@H](OC(=O)CCCCCCCC)[C@@H]1OC(=O)CCCCCCCC
InChIInChI=1S/C82H144O19/c1-8-15-22-29-36-46-55-67(83)91-62-65-74(95-69(85)57-48-38-31-24-17-10-3)76(96-70(86)58-49-39-32-25-18-11-4)78(97-71(87)59-50-40-33-26-19-12-5)82(94-65)101-75-66(63-92-68(84)56-47-37-30-23-16-9-2)93-81(99-73(89)61-52-42-35-28-21-14-7)79(98-72(88)60-51-41-34-27-20-13-6)77(75)100-80(90)64-53-44-43-45-54-64/h64-66,74-79,81-82H,8-63H2,1-7H3/t65-,66-,74-,75-,76+,77+,78-,79-,81+,82+/m1/s1
InChIKeyTYIVUBNVLJGWBF-AAXGJFOLSA-N
MW1434.03 g/mol
LogP19.84
Rot. Bonds62

About [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate

[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate (PubChem CID 23405728) has the molecular formula C82H144O19 and a molecular weight of 1434.03 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate
PubChem CID23405728
Molecular FormulaC82H144O19
Molecular Weight1434.03 g/mol
Exact Mass1433.03
IUPAC Name[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate
SMILESCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C3CCCCC3)[C@@H](OC(=O)CCCCCCCC)[C@H](OC(=O)CCCCCCCC)O[C@@H]2COC(=O)CCCCCCCC)[C@H](OC(=O)CCCCCCCC)[C@@H](OC(=O)CCCCCCCC)[C@@H]1OC(=O)CCCCCCCC
InChIInChI=1S/C82H144O19/c1-8-15-22-29-36-46-55-67(83)91-62-65-74(95-69(85)57-48-38-31-24-17-10-3)76(96-70(86)58-49-39-32-25-18-11-4)78(97-71(87)59-50-40-33-26-19-12-5)82(94-65)101-75-66(63-92-68(84)56-47-37-30-23-16-9-2)93-81(99-73(89)61-52-42-35-28-21-14-7)79(98-72(88)60-51-41-34-27-20-13-6)77(75)100-80(90)64-53-44-43-45-54-64/h64-66,74-79,81-82H,8-63H2,1-7H3/t65-,66-,74-,75-,76+,77+,78-,79-,81+,82+/m1/s1
InChIKeyTYIVUBNVLJGWBF-AAXGJFOLSA-N
XLogP19.84
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds62
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.03
LogP ≤ 519.84
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 [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate (CID 23405728) is [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate is CCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C3CCCCC3)[C@@H](OC(=O)CCCCCCCC)[C@H](OC(=O)CCCCCCCC)O[C@@H]2COC(=O)CCCCCCCC)[C@H](OC(=O)CCCCCCCC)[C@@H](OC(=O)CCCCCCCC)[C@@H]1OC(=O)CCCCCCCC.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate?
The InChIKey is TYIVUBNVLJGWBF-AAXGJFOLSA-N. The full InChI is InChI=1S/C82H144O19/c1-8-15-22-29-36-46-55-67(83)91-62-65-74(95-69(85)57-48-38-31-24-17-10-3)76(96-70(86)58-49-39-32-25-18-11-4)78(97-71(87)59-50-40-33-26-19-12-5)82(94-65)101-75-66(63-92-68(84)56-47-37-30-23-16-9-2)93-81(99-73(89)61-52-42-35-28-21-14-7)79(98-72(88)60-51-41-34-27-20-13-6)77(75)100-80(90)64-53-44-43-45-54-64/h64-66,74-79,81-82H,8-63H2,1-7H3/t65-,66-,74-,75-,76+,77+,78-,79-,81+,82+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate?
[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate has a molecular weight of 1434.03 g/mol, XLogP of 19.84, 62 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate is sourced from PubChem (CID 23405728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).