3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde

C25H26O5S2 — CID 87978139

IUPAC3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde
SMILESCS[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4cccc(C=O)c4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O5S2/c1-14-6-7-17(24-22(28)21(27)23(29)25(30-24)31-2)11-18(14)12-19-8-9-20(32-19)16-5-3-4-15(10-16)13-26/h3-11,13,21-25,27-29H,12H2,1-2H3/t21-,22-,23+,24?,25-/m1/s1
InChIKeyMSYOXROPFXWPBG-FCQNWVOVSA-N
MW470.61 g/mol
LogP3.97
Rot. Bonds6

About 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde

3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde (PubChem CID 87978139) has the molecular formula C25H26O5S2 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde
PubChem CID87978139
Molecular FormulaC25H26O5S2
Molecular Weight470.61 g/mol
Exact Mass470.12
IUPAC Name3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde
SMILESCS[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4cccc(C=O)c4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O5S2/c1-14-6-7-17(24-22(28)21(27)23(29)25(30-24)31-2)11-18(14)12-19-8-9-20(32-19)16-5-3-4-15(10-16)13-26/h3-11,13,21-25,27-29H,12H2,1-2H3/t21-,22-,23+,24?,25-/m1/s1
InChIKeyMSYOXROPFXWPBG-FCQNWVOVSA-N
XLogP3.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde?
The IUPAC name of 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde (CID 87978139) is 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde.
What is the SMILES notation for 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde?
The canonical SMILES for 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde is CS[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4cccc(C=O)c4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde?
The InChIKey is MSYOXROPFXWPBG-FCQNWVOVSA-N. The full InChI is InChI=1S/C25H26O5S2/c1-14-6-7-17(24-22(28)21(27)23(29)25(30-24)31-2)11-18(14)12-19-8-9-20(32-19)16-5-3-4-15(10-16)13-26/h3-11,13,21-25,27-29H,12H2,1-2H3/t21-,22-,23+,24?,25-/m1/s1.
What are the key properties of 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde?
3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde has a molecular weight of 470.61 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde is sourced from PubChem (CID 87978139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).