methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate

C27H47NO6 — CID 162875938

IUPACmethyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@@H]1O
InChIInChI=1S/C27H47NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(2)24(30)21(25(31)34-27)20-28-22(26(32)33-3)17-18-23(28)29/h21-22,24,30H,4-20H2,1-3H3/t21-,22+,24+,27-/m1/s1
InChIKeyQAHFRJRJNVHPLW-SMAWTLEESA-N
MW481.67 g/mol
LogP4.92
Rot. Bonds17

About methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 162875938) has the molecular formula C27H47NO6 and a molecular weight of 481.67 g/mol. Its IUPAC name is methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID162875938
Molecular FormulaC27H47NO6
Molecular Weight481.67 g/mol
Exact Mass481.34
IUPAC Namemethyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@@H]1O
InChIInChI=1S/C27H47NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(2)24(30)21(25(31)34-27)20-28-22(26(32)33-3)17-18-23(28)29/h21-22,24,30H,4-20H2,1-3H3/t21-,22+,24+,27-/m1/s1
InChIKeyQAHFRJRJNVHPLW-SMAWTLEESA-N
XLogP4.92
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944810
methyl (2S)-1-[[(3S,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944811
methyl (2S)-1-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944812
methyl (2R)-1-[[(3S,4S,5R)-5-[(E)-heptadec-6-enyl]-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162951906
methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977306
methyl (2S)-1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 163189867
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547571
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547572
Methyl 1-[7-hydroxy-2,7-bis(oxan-2-yl)heptyl]-5-oxopyrrolidine-2-carboxylate
CID 20455160
methyl 3-(R)-n-butyl-3-[2-(S)-tert-butoxycarbonylpyrrolidin-1-yl-carbonyl)-2-(R)-hydroxypropionate
CID 59908492
methyl 3-(R)-n-butyl-3-[2-(S)-tert-butoxycarbonylpyrrolidin-1-yl-carbonyl)-2-(S)-hydroxypropionate
CID 59908531
(2R,3S,4R)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69134206

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate (CID 162875938) is methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@@H]1O.
What is the InChIKey of methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QAHFRJRJNVHPLW-SMAWTLEESA-N. The full InChI is InChI=1S/C27H47NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(2)24(30)21(25(31)34-27)20-28-22(26(32)33-3)17-18-23(28)29/h21-22,24,30H,4-20H2,1-3H3/t21-,22+,24+,27-/m1/s1.
What are the key properties of methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 481.67 g/mol, XLogP of 4.92, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 162875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).