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

C27H45NO6 — CID 162944812

IUPACmethyl (2S)-1-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCC/C=C/CCC[C@]1(C)OC(=O)[C@@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@H]1O
InChIInChI=1S/C27H45NO6/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/h13-14,21-22,24,30H,4-12,15-20H2,1-3H3/b14-13+/t21-,22-,24+,27-/m0/s1
InChIKeyRJWAXRBINWCTDA-DFIBTMIMSA-N
MW479.66 g/mol
LogP4.70
Rot. Bonds16

About 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

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 (PubChem CID 162944812) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-1-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID162944812
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Namemethyl (2S)-1-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCC/C=C/CCC[C@]1(C)OC(=O)[C@@H](CN2C(=O)CC[C@H]2C(=O)OC)[C@H]1O
InChIInChI=1S/C27H45NO6/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/h13-14,21-22,24,30H,4-12,15-20H2,1-3H3/b14-13+/t21-,22-,24+,27-/m0/s1
InChIKeyRJWAXRBINWCTDA-DFIBTMIMSA-N
XLogP4.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162875938
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 (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
tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate
CID 134846831
methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872171
methyl (3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872182
methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872227
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212623
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC/C=C/CCC[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-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is RJWAXRBINWCTDA-DFIBTMIMSA-N. The full InChI is InChI=1S/C27H45NO6/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/h13-14,21-22,24,30H,4-12,15-20H2,1-3H3/b14-13+/t21-,22-,24+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.66 g/mol, XLogP of 4.70, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162944812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).