methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate

C21H30O4S — CID 139802300

IUPACmethyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate
SMILESCOC(=O)CCCC/C=C\C1CC(O)C(C(OC)Sc2ccccc2)C1
InChIInChI=1S/C21H30O4S/c1-24-20(23)13-9-4-3-6-10-16-14-18(19(22)15-16)21(25-2)26-17-11-7-5-8-12-17/h5-8,10-12,16,18-19,21-22H,3-4,9,13-15H2,1-2H3/b10-6-
InChIKeyHETMPFNEQKRFDY-POHAHGRESA-N
MW378.53 g/mol
LogP4.43
Rot. Bonds10

About methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate

methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate (PubChem CID 139802300) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate
PubChem CID139802300
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Namemethyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate
SMILESCOC(=O)CCCC/C=C\C1CC(O)C(C(OC)Sc2ccccc2)C1
InChIInChI=1S/C21H30O4S/c1-24-20(23)13-9-4-3-6-10-16-14-18(19(22)15-16)21(25-2)26-17-11-7-5-8-12-17/h5-8,10-12,16,18-19,21-22H,3-4,9,13-15H2,1-2H3/b10-6-
InChIKeyHETMPFNEQKRFDY-POHAHGRESA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
Methyl 7-(2-{4-[(2-fluorophenyl)sulfanyl]-3-hydroxybutyl}-3,5-dihydroxycyclopentyl)heptanoate
CID 53393957
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 54455436
methyl 7-[(1R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 70853035
(Z)-7-[(1R,3R)-2-[(E)-4-(2-fluorophenyl)sulfanylbut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70865887
7-[(1S,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
CID 89925201
Methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate
CID 91121402
methyl 7-[(1R,2R,3R,5S)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 130230835

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?
The IUPAC name of methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate (CID 139802300) is methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate.
What is the SMILES notation for methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?
The canonical SMILES for methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate is COC(=O)CCCC/C=C\C1CC(O)C(C(OC)Sc2ccccc2)C1.
What is the InChIKey of methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?
The InChIKey is HETMPFNEQKRFDY-POHAHGRESA-N. The full InChI is InChI=1S/C21H30O4S/c1-24-20(23)13-9-4-3-6-10-16-14-18(19(22)15-16)21(25-2)26-17-11-7-5-8-12-17/h5-8,10-12,16,18-19,21-22H,3-4,9,13-15H2,1-2H3/b10-6-.
What are the key properties of methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate?
methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate has a molecular weight of 378.53 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[3-hydroxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate is sourced from PubChem (CID 139802300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).