(2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol

C17H24O6S — CID 118715666

IUPAC(2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CS2(=O)=O
InChIInChI=1S/C17H24O6S/c1-17(2,3)9-4-5-13-10(6-9)16-11(8-24(13,21)22)14(19)15(20)12(7-18)23-16/h4-6,11-12,14-16,18-20H,7-8H2,1-3H3/t11-,12-,14-,15-,16-/m1/s1
InChIKeyWYLKZIHBHVORSP-CCECPURYSA-N
MW356.44 g/mol
LogP0.54
Rot. Bonds1

About (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol

(2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol (PubChem CID 118715666) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol
PubChem CID118715666
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name(2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CS2(=O)=O
InChIInChI=1S/C17H24O6S/c1-17(2,3)9-4-5-13-10(6-9)16-11(8-24(13,21)22)14(19)15(20)12(7-18)23-16/h4-6,11-12,14-16,18-20H,7-8H2,1-3H3/t11-,12-,14-,15-,16-/m1/s1
InChIKeyWYLKZIHBHVORSP-CCECPURYSA-N
XLogP0.54
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol?
The IUPAC name of (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol (CID 118715666) is (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol.
What is the SMILES notation for (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol?
The canonical SMILES for (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol is CC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CS2(=O)=O.
What is the InChIKey of (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol?
The InChIKey is WYLKZIHBHVORSP-CCECPURYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-17(2,3)9-4-5-13-10(6-9)16-11(8-24(13,21)22)14(19)15(20)12(7-18)23-16/h4-6,11-12,14-16,18-20H,7-8H2,1-3H3/t11-,12-,14-,15-,16-/m1/s1.
What are the key properties of (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol?
(2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol has a molecular weight of 356.44 g/mol, XLogP of 0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aR,10bS)-9-tert-butyl-2-(hydroxymethyl)-6,6-dioxo-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran-3,4-diol is sourced from PubChem (CID 118715666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).