5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde

C14H18O4S — CID 18729294

IUPAC5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
SMILESCOC1C(O)C(Sc2ccccc2)OC(C)C1C=O
InChIInChI=1S/C14H18O4S/c1-9-11(8-15)13(17-2)12(16)14(18-9)19-10-6-4-3-5-7-10/h3-9,11-14,16H,1-2H3
InChIKeyBOZXBGFZFGBOIV-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.71
Rot. Bonds4

About 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde

5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde (PubChem CID 18729294) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
PubChem CID18729294
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
SMILESCOC1C(O)C(Sc2ccccc2)OC(C)C1C=O
InChIInChI=1S/C14H18O4S/c1-9-11(8-15)13(17-2)12(16)14(18-9)19-10-6-4-3-5-7-10/h3-9,11-14,16H,1-2H3
InChIKeyBOZXBGFZFGBOIV-UHFFFAOYSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578
4-Methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729290
6-(5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729295
1-(5-Hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677805
2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-ol
CID 20677811
[2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
CID 20677812
Actinium;6-(benzenesulfinyl)-2,5-dimethyloxane-3,4-diol
CID 20677824
(4-Hydroxy-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
CID 20736454
2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxane-4-carboxylic acid
CID 54334023

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde?
The IUPAC name of 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde (CID 18729294) is 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde.
What is the SMILES notation for 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde?
The canonical SMILES for 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde is COC1C(O)C(Sc2ccccc2)OC(C)C1C=O.
What is the InChIKey of 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde?
The InChIKey is BOZXBGFZFGBOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-11(8-15)13(17-2)12(16)14(18-9)19-10-6-4-3-5-7-10/h3-9,11-14,16H,1-2H3.
What are the key properties of 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde?
5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde has a molecular weight of 282.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde is sourced from PubChem (CID 18729294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).