2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate

C34H50O8S — CID 59067566

IUPAC2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
SMILESCC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CCSCc1ccccc1)OC
InChIInChI=1S/C34H50O8S/c1-6-8-10-14-18-30(21-26(3)35)41-34(38)24-31(17-9-7-2)42-32(36)22-27(4)40-33(37)23-29(39-5)19-20-43-25-28-15-12-11-13-16-28/h7,9-16,27,29-31H,6,8,17-25H2,1-5H3
InChIKeyCDHUPPGOWNUYND-UHFFFAOYSA-N
MW618.83 g/mol
LogP6.94
Rot. Bonds23

About 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate

2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate (PubChem CID 59067566) has the molecular formula C34H50O8S and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate.

Molecular Properties

Compound Name2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
PubChem CID59067566
Molecular FormulaC34H50O8S
Molecular Weight618.83 g/mol
Exact Mass618.32
IUPAC Name2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
SMILESCC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CCSCc1ccccc1)OC
InChIInChI=1S/C34H50O8S/c1-6-8-10-14-18-30(21-26(3)35)41-34(38)24-31(17-9-7-2)42-32(36)22-27(4)40-33(37)23-29(39-5)19-20-43-25-28-15-12-11-13-16-28/h7,9-16,27,29-31H,6,8,17-25H2,1-5H3
InChIKeyCDHUPPGOWNUYND-UHFFFAOYSA-N
XLogP6.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate with MolForge

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Related Compounds

ethyl 1-benzyl-1,3-dioxo-5,6-dihydro-4H-thiopyran-2-carboxylate
CID 14176850
Xcqqohpbriupny-uxblzvdnsa-
CID 14176852
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 11516497
2-Oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067563
2-Oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067565
(3S,4R,E)-Ethyl 3-acetoxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate
CID 134856509
Ethyl 2-[(benzylsulfanyl)methyl]-2-(hydroxymethyl)-3-oxobutanoate
CID 138377004
ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
CID 166444937
prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
CID 166445113
ethyl (1S)-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate
CID 166445114

Frequently Asked Questions

What is the IUPAC name of 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate?
The IUPAC name of 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate (CID 59067566) is 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate.
What is the SMILES notation for 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate?
The canonical SMILES for 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate is CC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CCSCc1ccccc1)OC.
What is the InChIKey of 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate?
The InChIKey is CDHUPPGOWNUYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O8S/c1-6-8-10-14-18-30(21-26(3)35)41-34(38)24-31(17-9-7-2)42-32(36)22-27(4)40-33(37)23-29(39-5)19-20-43-25-28-15-12-11-13-16-28/h7,9-16,27,29-31H,6,8,17-25H2,1-5H3.
What are the key properties of 2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate?
2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate has a molecular weight of 618.83 g/mol, XLogP of 6.94, 23 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-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate is sourced from PubChem (CID 59067566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).