methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate

C15H24O5S — CID 19897159

IUPACmethyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate
SMILESCOC(=O)CCCCCC(O)C1C(=O)C(SC)=CC1(C)O
InChIInChI=1S/C15H24O5S/c1-15(19)9-11(21-3)14(18)13(15)10(16)7-5-4-6-8-12(17)20-2/h9-10,13,16,19H,4-8H2,1-3H3
InChIKeyCSNOJYFUUWLEIS-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.67
Rot. Bonds8

About methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate

methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate (PubChem CID 19897159) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate
PubChem CID19897159
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Namemethyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate
SMILESCOC(=O)CCCCCC(O)C1C(=O)C(SC)=CC1(C)O
InChIInChI=1S/C15H24O5S/c1-15(19)9-11(21-3)14(18)13(15)10(16)7-5-4-6-8-12(17)20-2/h9-10,13,16,19H,4-8H2,1-3H3
InChIKeyCSNOJYFUUWLEIS-UHFFFAOYSA-N
XLogP1.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.67
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

methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
CID 19897191
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 21-methyldocosanoate
CID 14178788
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 15728585

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate?
The IUPAC name of methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate (CID 19897159) is methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate.
What is the SMILES notation for methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate?
The canonical SMILES for methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate is COC(=O)CCCCCC(O)C1C(=O)C(SC)=CC1(C)O.
What is the InChIKey of methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate?
The InChIKey is CSNOJYFUUWLEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S/c1-15(19)9-11(21-3)14(18)13(15)10(16)7-5-4-6-8-12(17)20-2/h9-10,13,16,19H,4-8H2,1-3H3.
What are the key properties of methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate?
methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate has a molecular weight of 316.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate is sourced from PubChem (CID 19897159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).