methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate

C30H38O6 — CID 171079797

IUPACmethyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(C)(CCC(=O)COCc3ccccc3)C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C30H38O6/c1-28(2,3)36-26(32)29(4,15-14-25(31)21-35-20-22-10-7-6-8-11-22)24-13-9-12-23(18-24)19-30(16-17-30)27(33)34-5/h6-13,18H,14-17,19-21H2,1-5H3
InChIKeyMKBQSGIWJYOWHW-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.35
Rot. Bonds12

About methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 171079797) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID171079797
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Namemethyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc(C(C)(CCC(=O)COCc3ccccc3)C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C30H38O6/c1-28(2,3)36-26(32)29(4,15-14-25(31)21-35-20-22-10-7-6-8-11-22)24-13-9-12-23(18-24)19-30(16-17-30)27(33)34-5/h6-13,18H,14-17,19-21H2,1-5H3
InChIKeyMKBQSGIWJYOWHW-UHFFFAOYSA-N
XLogP5.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate
CID 58136299
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
CID 176852505
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
methyl (2R)-2-(3-methoxyphenyl)-2-methyl-3-phenylmethoxypropanoate
CID 11130824
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate (CID 171079797) is methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate is COC(=O)C1(Cc2cccc(C(C)(CCC(=O)COCc3ccccc3)C(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is MKBQSGIWJYOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-28(2,3)36-26(32)29(4,15-14-25(31)21-35-20-22-10-7-6-8-11-22)24-13-9-12-23(18-24)19-30(16-17-30)27(33)34-5/h6-13,18H,14-17,19-21H2,1-5H3.
What are the key properties of methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171079797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).