2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate

C33H47FO8S — CID 59067563

IUPAC2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
SMILESCC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CSCc1ccc(F)cc1)OC
InChIInChI=1S/C33H47FO8S/c1-6-8-10-11-13-28(18-24(3)35)41-33(38)20-29(12-9-7-2)42-31(36)19-25(4)40-32(37)21-30(39-5)23-43-22-26-14-16-27(34)17-15-26/h7,9-11,14-17,25,28-30H,6,8,12-13,18-23H2,1-5H3
InChIKeyQEFNEADHYRKDNC-UHFFFAOYSA-N
MW622.80 g/mol
LogP6.69
Rot. Bonds22

About 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate

2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate (PubChem CID 59067563) has the molecular formula C33H47FO8S and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate.

Molecular Properties

Compound Name2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
PubChem CID59067563
Molecular FormulaC33H47FO8S
Molecular Weight622.80 g/mol
Exact Mass622.30
IUPAC Name2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
SMILESCC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CSCc1ccc(F)cc1)OC
InChIInChI=1S/C33H47FO8S/c1-6-8-10-11-13-28(18-24(3)35)41-33(38)20-29(12-9-7-2)42-31(36)19-25(4)40-32(37)21-30(39-5)23-43-22-26-14-16-27(34)17-15-26/h7,9-11,14-17,25,28-30H,6,8,12-13,18-23H2,1-5H3
InChIKeyQEFNEADHYRKDNC-UHFFFAOYSA-N
XLogP6.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
CID 20806777
6-[(4-Fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
CID 20806778
5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
CID 22388909
2-Oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067565
2-Oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 59768327
2-Oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenyl)sulfanyl-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 59768334
2-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
CID 68850545
Methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate
CID 10521380
Methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate
CID 10758517
5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoate
CID 22388908
diethyl 2-[(R)-acetylsulfanyl-(2-fluorophenyl)methyl]propanedioate
CID 101902039
diethyl 2-[(R)-acetylsulfanyl-(4-fluorophenyl)methyl]propanedioate
CID 101902041

Frequently Asked Questions

What is the IUPAC name of 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate?
The IUPAC name of 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate (CID 59067563) is 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate.
What is the SMILES notation for 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate?
The canonical SMILES for 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate is CC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CSCc1ccc(F)cc1)OC.
What is the InChIKey of 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate?
The InChIKey is QEFNEADHYRKDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FO8S/c1-6-8-10-11-13-28(18-24(3)35)41-33(38)20-29(12-9-7-2)42-31(36)19-25(4)40-32(37)21-30(39-5)23-43-22-26-14-16-27(34)17-15-26/h7,9-11,14-17,25,28-30H,6,8,12-13,18-23H2,1-5H3.
What are the key properties of 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate?
2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate has a molecular weight of 622.80 g/mol, XLogP of 6.69, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate is sourced from PubChem (CID 59067563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).