2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol

C17H22O5S — CID 91285555

IUPAC2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol
SMILESCC1(C)OC(O)(OCC2CC2)C=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22O5S/c1-16(2)15(10-17(18,22-16)21-11-12-4-5-12)13-6-8-14(9-7-13)23(3,19)20/h6-10,12,18H,4-5,11H2,1-3H3
InChIKeyPGXZSOXTPLSOTP-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.36
Rot. Bonds5

About 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol

2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol (PubChem CID 91285555) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol
PubChem CID91285555
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol
SMILESCC1(C)OC(O)(OCC2CC2)C=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22O5S/c1-16(2)15(10-17(18,22-16)21-11-12-4-5-12)13-6-8-14(9-7-13)23(3,19)20/h6-10,12,18H,4-5,11H2,1-3H3
InChIKeyPGXZSOXTPLSOTP-UHFFFAOYSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 139415586
[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 90017093
1-[[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 90018618
4-(cyclopropylmethoxy)-2-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 44545556
4-[(4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106130891
4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde
CID 174917187
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022228

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol?
The IUPAC name of 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol (CID 91285555) is 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol?
The canonical SMILES for 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol is CC1(C)OC(O)(OCC2CC2)C=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol?
The InChIKey is PGXZSOXTPLSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-16(2)15(10-17(18,22-16)21-11-12-4-5-12)13-6-8-14(9-7-13)23(3,19)20/h6-10,12,18H,4-5,11H2,1-3H3.
What are the key properties of 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol?
2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol has a molecular weight of 338.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol is sourced from PubChem (CID 91285555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).