4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol

C18H24O4S — CID 10616867

IUPAC4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol
SMILESCOC1(OC)C(C)=CC(O)(C[S@@](=O)c2ccc(C)cc2)C=C1C
InChIInChI=1S/C18H24O4S/c1-13-6-8-16(9-7-13)23(20)12-17(19)10-14(2)18(21-4,22-5)15(3)11-17/h6-11,19H,12H2,1-5H3/t23-/m1/s1
InChIKeyUBKPSKHSFUDAKB-HSZRJFAPSA-N
MW336.45 g/mol
LogP2.73
Rot. Bonds5

About 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol

4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol (PubChem CID 10616867) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol
PubChem CID10616867
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol
SMILESCOC1(OC)C(C)=CC(O)(C[S@@](=O)c2ccc(C)cc2)C=C1C
InChIInChI=1S/C18H24O4S/c1-13-6-8-16(9-7-13)23(20)12-17(19)10-14(2)18(21-4,22-5)15(3)11-17/h6-11,19H,12H2,1-5H3/t23-/m1/s1
InChIKeyUBKPSKHSFUDAKB-HSZRJFAPSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol with MolForge

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Related Compounds

4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
CID 11322988
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381
(4R)-4-amino-3-methyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 101193302
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol?
The IUPAC name of 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol (CID 10616867) is 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol?
The canonical SMILES for 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol is COC1(OC)C(C)=CC(O)(C[S@@](=O)c2ccc(C)cc2)C=C1C.
What is the InChIKey of 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol?
The InChIKey is UBKPSKHSFUDAKB-HSZRJFAPSA-N. The full InChI is InChI=1S/C18H24O4S/c1-13-6-8-16(9-7-13)23(20)12-17(19)10-14(2)18(21-4,22-5)15(3)11-17/h6-11,19H,12H2,1-5H3/t23-/m1/s1.
What are the key properties of 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol?
4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol has a molecular weight of 336.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 10616867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).