methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

C32H52O6 — CID 57101076

IUPACmethyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCCCCCCCCC(OC(=O)C(C)(C)CC)c1cc(C)cc(C)c1C=C[C@@H](O)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C32H52O6/c1-8-10-11-12-13-14-15-16-29(38-31(36)32(5,6)9-2)28-20-23(3)19-24(4)27(28)18-17-25(33)21-26(34)22-30(35)37-7/h17-20,25-26,29,33-34H,8-16,21-22H2,1-7H3/t25-,26-,29?/m1/s1
InChIKeyMTPWIMYIFOYVRJ-CRMLLVLTSA-N
MW532.76 g/mol
LogP7.15
Rot. Bonds18

About methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 57101076) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID57101076
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Namemethyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCCCCCCCCC(OC(=O)C(C)(C)CC)c1cc(C)cc(C)c1C=C[C@@H](O)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C32H52O6/c1-8-10-11-12-13-14-15-16-29(38-31(36)32(5,6)9-2)28-20-23(3)19-24(4)27(28)18-17-25(33)21-26(34)22-30(35)37-7/h17-20,25-26,29,33-34H,8-16,21-22H2,1-7H3/t25-,26-,29?/m1/s1
InChIKeyMTPWIMYIFOYVRJ-CRMLLVLTSA-N
XLogP7.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid
CID 154502988
methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate
CID 70391331
methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 67861228
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate
CID 70416530
methyl (3S,5S)-3,5-dihydroxynonanoate
CID 101496571
methyl 3-(2,4,6-trimethylphenyl)hexanoate
CID 112508703
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate
CID 44605344
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (E)-3-hydroxydodec-5-enoate
CID 15089809

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (CID 57101076) is methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is CCCCCCCCCC(OC(=O)C(C)(C)CC)c1cc(C)cc(C)c1C=C[C@@H](O)C[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is MTPWIMYIFOYVRJ-CRMLLVLTSA-N. The full InChI is InChI=1S/C32H52O6/c1-8-10-11-12-13-14-15-16-29(38-31(36)32(5,6)9-2)28-20-23(3)19-24(4)27(28)18-17-25(33)21-26(34)22-30(35)37-7/h17-20,25-26,29,33-34H,8-16,21-22H2,1-7H3/t25-,26-,29?/m1/s1.
What are the key properties of methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 532.76 g/mol, XLogP of 7.15, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 57101076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).