7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate

C25H30O5 — CID 143823138

IUPAC7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate
SMILESCC1C[C@@H]1c1ccc(COC(=O)CCC(O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H30O5/c1-18-15-23(18)21-9-7-20(8-10-21)17-30-25(28)14-12-22(26)11-13-24(27)29-16-19-5-3-2-4-6-19/h2-10,18,22-23,26H,11-17H2,1H3/t18?,22?,23-/m0/s1
InChIKeyYRWNSTBMAGJKAS-CKRJSAQMSA-N
MW410.51 g/mol
LogP4.52
Rot. Bonds11

About 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate

7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate (PubChem CID 143823138) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate.

Molecular Properties

Compound Name7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate
PubChem CID143823138
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate
SMILESCC1C[C@@H]1c1ccc(COC(=O)CCC(O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H30O5/c1-18-15-23(18)21-9-7-20(8-10-21)17-30-25(28)14-12-22(26)11-13-24(27)29-16-19-5-3-2-4-6-19/h2-10,18,22-23,26H,11-17H2,1H3/t18?,22?,23-/m0/s1
InChIKeyYRWNSTBMAGJKAS-CKRJSAQMSA-N
XLogP4.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate with MolForge

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Related Compounds

6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl 6-hydroxydecanoate
CID 154601453
benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
dibenzyl 3-hydroxypentanedioate
CID 23067924
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 8-chloro-6-hydroxyoctanoate
CID 175414251
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate?
The IUPAC name of 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate (CID 143823138) is 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate.
What is the SMILES notation for 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate?
The canonical SMILES for 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate is CC1C[C@@H]1c1ccc(COC(=O)CCC(O)CCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate?
The InChIKey is YRWNSTBMAGJKAS-CKRJSAQMSA-N. The full InChI is InChI=1S/C25H30O5/c1-18-15-23(18)21-9-7-20(8-10-21)17-30-25(28)14-12-22(26)11-13-24(27)29-16-19-5-3-2-4-6-19/h2-10,18,22-23,26H,11-17H2,1H3/t18?,22?,23-/m0/s1.
What are the key properties of 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate?
7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate has a molecular weight of 410.51 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate is sourced from PubChem (CID 143823138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).