methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate

C23H36O6S — CID 57232893

IUPACmethyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCC(O)C=CC1C=C(S(=O)(=O)CC)C(=O)C1=CCCCCCC(=O)OC
InChIInChI=1S/C23H36O6S/c1-4-6-9-12-19(24)16-15-18-17-21(30(27,28)5-2)23(26)20(18)13-10-7-8-11-14-22(25)29-3/h13,15-19,24H,4-12,14H2,1-3H3
InChIKeyHYYJPNYJGOJCSD-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.05
Rot. Bonds14

About methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate

methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 57232893) has the molecular formula C23H36O6S and a molecular weight of 440.60 g/mol. Its IUPAC name is methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID57232893
Molecular FormulaC23H36O6S
Molecular Weight440.60 g/mol
Exact Mass440.22
IUPAC Namemethyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCC(O)C=CC1C=C(S(=O)(=O)CC)C(=O)C1=CCCCCCC(=O)OC
InChIInChI=1S/C23H36O6S/c1-4-6-9-12-19(24)16-15-18-17-21(30(27,28)5-2)23(26)20(18)13-10-7-8-11-14-22(25)29-3/h13,15-19,24H,4-12,14H2,1-3H3
InChIKeyHYYJPNYJGOJCSD-UHFFFAOYSA-N
XLogP4.05
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate
CID 57183753
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 70405955
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate (CID 57232893) is methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate is CCCCCC(O)C=CC1C=C(S(=O)(=O)CC)C(=O)C1=CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is HYYJPNYJGOJCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6S/c1-4-6-9-12-19(24)16-15-18-17-21(30(27,28)5-2)23(26)20(18)13-10-7-8-11-14-22(25)29-3/h13,15-19,24H,4-12,14H2,1-3H3.
What are the key properties of methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 440.60 g/mol, XLogP of 4.05, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-ethylsulfonyl-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 57232893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).