7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one

C20H24O3S — CID 139654224

IUPAC7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one
SMILESO=C1C(=CC=CC(O)CCCO)CCCC=C1Sc1ccccc1
InChIInChI=1S/C20H24O3S/c21-15-7-11-17(22)10-6-9-16-8-4-5-14-19(20(16)23)24-18-12-2-1-3-13-18/h1-3,6,9-10,12-14,17,21-22H,4-5,7-8,11,15H2
InChIKeyFDJQBXLVRCLXEG-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.03
Rot. Bonds7

About 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one

7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one (PubChem CID 139654224) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one.

Molecular Properties

Compound Name7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one
PubChem CID139654224
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one
SMILESO=C1C(=CC=CC(O)CCCO)CCCC=C1Sc1ccccc1
InChIInChI=1S/C20H24O3S/c21-15-7-11-17(22)10-6-9-16-8-4-5-14-19(20(16)23)24-18-12-2-1-3-13-18/h1-3,6,9-10,12-14,17,21-22H,4-5,7-8,11,15H2
InChIKeyFDJQBXLVRCLXEG-UHFFFAOYSA-N
XLogP4.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonylmethyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 101649937
7-(3-Hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid
CID 13055677
4-Hydroxy-2-(8-hydroxy-7-oxo-6-phenylsulfanyloctyl)cyclopent-2-en-1-one
CID 20287603
7-[4,7-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
CID 139654222
7-(3-Hydroxy-5-oxocyclopenten-1-yl)-3-phenylsulfanylheptanoic acid
CID 140330493
8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10990344
2-(Benzenesulfinylmethyl)-3-ethyl-4-hydroxycyclopent-2-en-1-one
CID 85921517
3-Ethyl-4-hydroxy-2-(phenylsulfanylmethyl)cyclopent-2-en-1-one
CID 85921630
4-Hydroxy-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-one
CID 85921633
3-[(E)-3-hydroxyoct-1-enyl]-2-(phenylsulfanylmethyl)cyclopent-2-en-1-one
CID 101649943
S-phenyl 3-hydroxy-2-methylidenehexanethioate
CID 102028175

Frequently Asked Questions

What is the IUPAC name of 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one?
The IUPAC name of 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one (CID 139654224) is 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one.
What is the SMILES notation for 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one?
The canonical SMILES for 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one is O=C1C(=CC=CC(O)CCCO)CCCC=C1Sc1ccccc1.
What is the InChIKey of 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one?
The InChIKey is FDJQBXLVRCLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c21-15-7-11-17(22)10-6-9-16-8-4-5-14-19(20(16)23)24-18-12-2-1-3-13-18/h1-3,6,9-10,12-14,17,21-22H,4-5,7-8,11,15H2.
What are the key properties of 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one?
7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one has a molecular weight of 344.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,7-dihydroxyhept-2-enylidene)-2-phenylsulfanylcyclohept-2-en-1-one is sourced from PubChem (CID 139654224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).