2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one

C25H32O6S — CID 15044979

IUPAC2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one
SMILESCCCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1SC
InChIInChI=1S/C25H32O6S/c1-7-10-31-25-21(29-4)13-16(14-22(25)32-6)18-9-8-17(23(18)26)15-11-19(27-2)24(30-5)20(12-15)28-3/h11-14,17-18H,7-10H2,1-6H3
InChIKeyYMSSKSFBZFKACN-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.46
Rot. Bonds10

About 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one

2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one (PubChem CID 15044979) has the molecular formula C25H32O6S and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one
PubChem CID15044979
Molecular FormulaC25H32O6S
Molecular Weight460.59 g/mol
Exact Mass460.19
IUPAC Name2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one
SMILESCCCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1SC
InChIInChI=1S/C25H32O6S/c1-7-10-31-25-21(29-4)13-16(14-22(25)32-6)18-9-8-17(23(18)26)15-11-19(27-2)24(30-5)20(12-15)28-3/h11-14,17-18H,7-10H2,1-6H3
InChIKeyYMSSKSFBZFKACN-UHFFFAOYSA-N
XLogP5.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methoxy-5-methoxysulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one
CID 19823449
(1S,2S,5S)-2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-ol
CID 67914080
1,2,3-trimethoxy-5-[2-methoxy-1-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)cyclopentyl]benzene
CID 57191517
(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)methanol
CID 15044964
1,2,3-trimethoxy-5-[(1R,2S,3R)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene
CID 67914251
(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene
CID 67914242
(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 15390178
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
CID 139747584
(2S)-2-(3-bromo-5-methoxy-4-propoxyphenyl)-1-methylimidazolidin-4-one
CID 97313103
1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
CID 58753101
N-hydroxy-N-[3-[3-methoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]prop-1-ynyl]butanamide
CID 19921609

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one?
The IUPAC name of 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one (CID 15044979) is 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one.
What is the SMILES notation for 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one?
The canonical SMILES for 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one is CCCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1SC.
What is the InChIKey of 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one?
The InChIKey is YMSSKSFBZFKACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6S/c1-7-10-31-25-21(29-4)13-16(14-22(25)32-6)18-9-8-17(23(18)26)15-11-19(27-2)24(30-5)20(12-15)28-3/h11-14,17-18H,7-10H2,1-6H3.
What are the key properties of 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one?
2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one has a molecular weight of 460.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-methylsulfanyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)cyclopentan-1-one is sourced from PubChem (CID 15044979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).