4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde

C23H36O7S — CID 91427889

IUPAC4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(C)OC(C)C1C=O.COC1C(O)C(C)OC(Sc2ccccc2)C1O
InChIInChI=1S/C13H18O4S.C10H18O3/c1-8-10(14)12(16-2)11(15)13(17-8)18-9-6-4-3-5-7-9;1-6-7(2)13-8(3)9(5-11)10(6)12-4/h3-8,10-15H,1-2H3;5-10H,1-4H3
InChIKeyKPNXIWZOFRTXNW-UHFFFAOYSA-N
MW456.60 g/mol
LogP2.52
Rot. Bonds5

About 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde

4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde (PubChem CID 91427889) has the molecular formula C23H36O7S and a molecular weight of 456.60 g/mol. Its IUPAC name is 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
PubChem CID91427889
Molecular FormulaC23H36O7S
Molecular Weight456.60 g/mol
Exact Mass456.22
IUPAC Name4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(C)OC(C)C1C=O.COC1C(O)C(C)OC(Sc2ccccc2)C1O
InChIInChI=1S/C13H18O4S.C10H18O3/c1-8-10(14)12(16-2)11(15)13(17-8)18-9-6-4-3-5-7-9;1-6-7(2)13-8(3)9(5-11)10(6)12-4/h3-8,10-15H,1-2H3;5-10H,1-4H3
InChIKeyKPNXIWZOFRTXNW-UHFFFAOYSA-N
XLogP2.52
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]nonadec-10-en-2-one
CID 44375327
4-Methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729290
5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729294
6-(5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729295
1-(5-Hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677803
1-(5-Hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677805
[2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
CID 20677812
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 70821566
6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
CID 91013378
6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
CID 91521544
2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid
CID 10346392

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The IUPAC name of 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde (CID 91427889) is 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde.
What is the SMILES notation for 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The canonical SMILES for 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde is COC1C(C)C(C)OC(C)C1C=O.COC1C(O)C(C)OC(Sc2ccccc2)C1O.
What is the InChIKey of 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The InChIKey is KPNXIWZOFRTXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S.C10H18O3/c1-8-10(14)12(16-2)11(15)13(17-8)18-9-6-4-3-5-7-9;1-6-7(2)13-8(3)9(5-11)10(6)12-4/h3-8,10-15H,1-2H3;5-10H,1-4H3.
What are the key properties of 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde has a molecular weight of 456.60 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde is sourced from PubChem (CID 91427889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).