[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate

C48H87NO7 — CID 166042513

IUPAC[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OC1CO[C@H](COC(=O)CCN(C)C)[C@@H]1OC(=O)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C48H87NO7/c1-5-7-9-11-15-21-27-39-35-41(39)29-23-17-13-19-25-31-46(51)55-44-38-53-43(37-54-45(50)33-34-49(3)4)48(44)56-47(52)32-26-20-14-18-24-30-42-36-40(42)28-22-16-12-10-8-6-2/h39-44,48H,5-38H2,1-4H3/t39?,40?,41?,42?,43-,44?,48+/m1/s1
InChIKeyLILPEJRPZRQEJI-OWTDWQSTSA-N
MW790.22 g/mol
LogP11.94
Rot. Bonds37

About [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate

[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate (PubChem CID 166042513) has the molecular formula C48H87NO7 and a molecular weight of 790.22 g/mol. Its IUPAC name is [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate.

Molecular Properties

Compound Name[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
PubChem CID166042513
Molecular FormulaC48H87NO7
Molecular Weight790.22 g/mol
Exact Mass789.65
IUPAC Name[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OC1CO[C@H](COC(=O)CCN(C)C)[C@@H]1OC(=O)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C48H87NO7/c1-5-7-9-11-15-21-27-39-35-41(39)29-23-17-13-19-25-31-46(51)55-44-38-53-43(37-54-45(50)33-34-49(3)4)48(44)56-47(52)32-26-20-14-18-24-30-42-36-40(42)28-22-16-12-10-8-6-2/h39-44,48H,5-38H2,1-4H3/t39?,40?,41?,42?,43-,44?,48+/m1/s1
InChIKeyLILPEJRPZRQEJI-OWTDWQSTSA-N
XLogP11.94
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.22
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate
CID 166042568
[(3S,4S,5R)-5-[2-(dimethylamino)ethoxycarbonyloxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042489
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
CID 165379543
[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 129236024
[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 126514907
8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid
CID 151488711
[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042598

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate?
The IUPAC name of [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate (CID 166042513) is [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate.
What is the SMILES notation for [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate?
The canonical SMILES for [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate is CCCCCCCCC1CC1CCCCCCCC(=O)OC1CO[C@H](COC(=O)CCN(C)C)[C@@H]1OC(=O)CCCCCCCC1CC1CCCCCCCC.
What is the InChIKey of [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate?
The InChIKey is LILPEJRPZRQEJI-OWTDWQSTSA-N. The full InChI is InChI=1S/C48H87NO7/c1-5-7-9-11-15-21-27-39-35-41(39)29-23-17-13-19-25-31-46(51)55-44-38-53-43(37-54-45(50)33-34-49(3)4)48(44)56-47(52)32-26-20-14-18-24-30-42-36-40(42)28-22-16-12-10-8-6-2/h39-44,48H,5-38H2,1-4H3/t39?,40?,41?,42?,43-,44?,48+/m1/s1.
What are the key properties of [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate?
[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate has a molecular weight of 790.22 g/mol, XLogP of 11.94, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate is sourced from PubChem (CID 166042513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).