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

C29H51NO6 — CID 102572145

IUPACmethyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CCC2C(=O)OC)[C@@H]1O
InChIInChI=1S/C29H51NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(2)26(32)23(27(33)36-29)22-30-24(28(34)35-3)19-20-25(30)31/h23-24,26,32H,4-22H2,1-3H3/t23-,24?,26+,29-/m1/s1
InChIKeyMZRXNNCEHLYRCC-AMEGDFONSA-N
MW509.73 g/mol
LogP5.70
Rot. Bonds19

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

methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 102572145) has the molecular formula C29H51NO6 and a molecular weight of 509.73 g/mol. Its IUPAC name is methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID102572145
Molecular FormulaC29H51NO6
Molecular Weight509.73 g/mol
Exact Mass509.37
IUPAC Namemethyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CCC2C(=O)OC)[C@@H]1O
InChIInChI=1S/C29H51NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(2)26(32)23(27(33)36-29)22-30-24(28(34)35-3)19-20-25(30)31/h23-24,26,32H,4-22H2,1-3H3/t23-,24?,26+,29-/m1/s1
InChIKeyMZRXNNCEHLYRCC-AMEGDFONSA-N
XLogP5.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate (CID 102572145) is methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@H](CN2C(=O)CCC2C(=O)OC)[C@@H]1O.
What is the InChIKey of methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is MZRXNNCEHLYRCC-AMEGDFONSA-N. The full InChI is InChI=1S/C29H51NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(2)26(32)23(27(33)36-29)22-30-24(28(34)35-3)19-20-25(30)31/h23-24,26,32H,4-22H2,1-3H3/t23-,24?,26+,29-/m1/s1.
What are the key properties of methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 509.73 g/mol, XLogP of 5.70, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 102572145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).