[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate

C52H91NO7 — CID 166042568

IUPAC[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCC2CC2CCCCCCCC)CO[C@@H]1COC(=O)C1CCN(C2CC2)CC1
InChIInChI=1S/C52H91NO7/c1-3-5-7-9-13-19-25-42-37-44(42)27-21-15-11-17-23-29-49(54)59-48-40-57-47(39-58-52(56)41-33-35-53(36-34-41)46-31-32-46)51(48)60-50(55)30-24-18-12-16-22-28-45-38-43(45)26-20-14-10-8-6-4-2/h41-48,51H,3-40H2,1-2H3/t42?,43?,44?,45?,47-,48+,51+/m1/s1
InChIKeyHNXZPRULRBBNJS-YLDKTBJZSA-N
MW842.30 g/mol
LogP12.86
Rot. Bonds36

About [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate

[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate (PubChem CID 166042568) has the molecular formula C52H91NO7 and a molecular weight of 842.30 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate
PubChem CID166042568
Molecular FormulaC52H91NO7
Molecular Weight842.30 g/mol
Exact Mass841.68
IUPAC Name[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCC2CC2CCCCCCCC)CO[C@@H]1COC(=O)C1CCN(C2CC2)CC1
InChIInChI=1S/C52H91NO7/c1-3-5-7-9-13-19-25-42-37-44(42)27-21-15-11-17-23-29-49(54)59-48-40-57-47(39-58-52(56)41-33-35-53(36-34-41)46-31-32-46)51(48)60-50(55)30-24-18-12-16-22-28-45-38-43(45)26-20-14-10-8-6-4-2/h41-48,51H,3-40H2,1-2H3/t42?,43?,44?,45?,47-,48+,51+/m1/s1
InChIKeyHNXZPRULRBBNJS-YLDKTBJZSA-N
XLogP12.86
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.30
LogP ≤ 512.86
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'}

Analyze [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate with MolForge

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Related Compounds

[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
CID 166042513
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042503
[(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
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 129236024
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
[(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
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
[(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
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate?
The IUPAC name of [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate (CID 166042568) is [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate?
The canonical SMILES for [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate is CCCCCCCCC1CC1CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCC2CC2CCCCCCCC)CO[C@@H]1COC(=O)C1CCN(C2CC2)CC1.
What is the InChIKey of [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate?
The InChIKey is HNXZPRULRBBNJS-YLDKTBJZSA-N. The full InChI is InChI=1S/C52H91NO7/c1-3-5-7-9-13-19-25-42-37-44(42)27-21-15-11-17-23-29-49(54)59-48-40-57-47(39-58-52(56)41-33-35-53(36-34-41)46-31-32-46)51(48)60-50(55)30-24-18-12-16-22-28-45-38-43(45)26-20-14-10-8-6-4-2/h41-48,51H,3-40H2,1-2H3/t42?,43?,44?,45?,47-,48+,51+/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate?
[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate has a molecular weight of 842.30 g/mol, XLogP of 12.86, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate is sourced from PubChem (CID 166042568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).