(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C23H28O5S — CID 170242357

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O5S/c1-13-5-7-16(22-20(25)19(24)21(26)23(28-22)29-2)12-17(13)11-14-6-8-18-15(10-14)4-3-9-27-18/h5-8,10,12,19-26H,3-4,9,11H2,1-2H3/t19-,20-,21+,22+,23-/m1/s1
InChIKeyKSKPSZLCVBBOHK-MHMIHQHRSA-N
MW416.54 g/mol
LogP2.75
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 170242357) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID170242357
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O5S/c1-13-5-7-16(22-20(25)19(24)21(26)23(28-22)29-2)12-17(13)11-14-6-8-18-15(10-14)4-3-9-27-18/h5-8,10,12,19-26H,3-4,9,11H2,1-2H3/t19-,20-,21+,22+,23-/m1/s1
InChIKeyKSKPSZLCVBBOHK-MHMIHQHRSA-N
XLogP2.75
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 170242357) is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is KSKPSZLCVBBOHK-MHMIHQHRSA-N. The full InChI is InChI=1S/C23H28O5S/c1-13-5-7-16(22-20(25)19(24)21(26)23(28-22)29-2)12-17(13)11-14-6-8-18-15(10-14)4-3-9-27-18/h5-8,10,12,19-26H,3-4,9,11H2,1-2H3/t19-,20-,21+,22+,23-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 416.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 170242357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).