6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde

C22H32O7S — CID 18729295

IUPAC6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)OC(C)C1C=O
InChIInChI=1S/C22H32O7S/c1-12-18(25-4)16(11-23)13(2)27-21(12)29-19-14(3)28-22(17(24)20(19)26-5)30-15-9-7-6-8-10-15/h6-14,16-22,24H,1-5H3
InChIKeyGZKPDVOHFXGXIE-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.50
Rot. Bonds7

About 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde

6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde (PubChem CID 18729295) has the molecular formula C22H32O7S and a molecular weight of 440.56 g/mol. Its IUPAC name is 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde.

Molecular Properties

Compound Name6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
PubChem CID18729295
Molecular FormulaC22H32O7S
Molecular Weight440.56 g/mol
Exact Mass440.19
IUPAC Name6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)OC(C)C1C=O
InChIInChI=1S/C22H32O7S/c1-12-18(25-4)16(11-23)13(2)27-21(12)29-19-14(3)28-22(17(24)20(19)26-5)30-15-9-7-6-8-10-15/h6-14,16-22,24H,1-5H3
InChIKeyGZKPDVOHFXGXIE-UHFFFAOYSA-N
XLogP2.50
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729296
6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729297
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065480
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520
(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169944
(2S,5R)-2-[(2S,5R)-4,5-dihydroxy-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169946
6-deoxy-Hex2Ac3Ac4Ac(?1-3)6-deoxy-Hex-SPh
CID 146169996
Acetic acid;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 312812
(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione
CID 102331497
5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729294
Actinium;2-[[6-(benzenesulfinyl)-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20677813
Glc2Ac3Ac4Ac6Ac(a1-4)Glc(b)-SPh
CID 53852111

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
The IUPAC name of 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde (CID 18729295) is 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde.
What is the SMILES notation for 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
The canonical SMILES for 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde is COC1C(C)C(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)OC(C)C1C=O.
What is the InChIKey of 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
The InChIKey is GZKPDVOHFXGXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7S/c1-12-18(25-4)16(11-23)13(2)27-21(12)29-19-14(3)28-22(17(24)20(19)26-5)30-15-9-7-6-8-10-15/h6-14,16-22,24H,1-5H3.
What are the key properties of 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde has a molecular weight of 440.56 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde is sourced from PubChem (CID 18729295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).