3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C18H22O6S — CID 15542199

IUPAC3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OCC2(CO)CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H22O6S/c1-17(2)14(12-4-6-13(7-5-12)25(3,21)22)15(16(20)24-17)23-11-18(10-19)8-9-18/h4-7,19H,8-11H2,1-3H3
InChIKeyABOOGIFVFASGML-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.93
Rot. Bonds6

About 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15542199) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15542199
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OCC2(CO)CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H22O6S/c1-17(2)14(12-4-6-13(7-5-12)25(3,21)22)15(16(20)24-17)23-11-18(10-19)8-9-18/h4-7,19H,8-11H2,1-3H3
InChIKeyABOOGIFVFASGML-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(fluoromethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 15542201
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one
CID 15542188
5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
CID 20649820
5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
CID 22002642
3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54491619
3-furo[2,3-b]pyridin-5-yloxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54096180
3-[(6-butan-2-yl-5-fluoro-3-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54405650
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 139415586
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
CID 10763628
4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969779

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15542199) is 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(OCC2(CO)CC2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is ABOOGIFVFASGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-17(2)14(12-4-6-13(7-5-12)25(3,21)22)15(16(20)24-17)23-11-18(10-19)8-9-18/h4-7,19H,8-11H2,1-3H3.
What are the key properties of 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 366.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15542199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).