4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one

C18H20O3S — CID 144636039

IUPAC4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
SMILESC=C(C)C(=C)C1=C(O)CC(CCSc2ccccc2)OC1=O
InChIInChI=1S/C18H20O3S/c1-12(2)13(3)17-16(19)11-14(21-18(17)20)9-10-22-15-7-5-4-6-8-15/h4-8,14,19H,1,3,9-11H2,2H3
InChIKeyVFTFKZVAXBZRQM-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.43
Rot. Bonds6

About 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one

4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one (PubChem CID 144636039) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
PubChem CID144636039
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
SMILESC=C(C)C(=C)C1=C(O)CC(CCSc2ccccc2)OC1=O
InChIInChI=1S/C18H20O3S/c1-12(2)13(3)17-16(19)11-14(21-18(17)20)9-10-22-15-7-5-4-6-8-15/h4-8,14,19H,1,3,9-11H2,2H3
InChIKeyVFTFKZVAXBZRQM-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one with MolForge

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Related Compounds

ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate
CID 102378508
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
ethyl 4-ethoxy-2-phenylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865304
ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865309
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002
(5S,7aS)-3-methyl-5-phenylsulfanyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
CID 101783496
ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
CID 134873953
methyl (Z)-5,7-dimethoxy-3-phenylsulfanylhept-2-enoate
CID 135010634
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate
CID 54679010
2-(4-fluorophenyl)sulfanyl-3,4-dipropyl-2H-furan-5-one
CID 102218877
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate
CID 102378509

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one (CID 144636039) is 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one is C=C(C)C(=C)C1=C(O)CC(CCSc2ccccc2)OC1=O.
What is the InChIKey of 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
The InChIKey is VFTFKZVAXBZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-12(2)13(3)17-16(19)11-14(21-18(17)20)9-10-22-15-7-5-4-6-8-15/h4-8,14,19H,1,3,9-11H2,2H3.
What are the key properties of 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one?
4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one has a molecular weight of 316.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 144636039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).