(3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C21H36O9 — CID 10812635

IUPAC(3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(O)[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O
InChIInChI=1S/C21H36O9/c1-19(2,28)10-7-13-20(3,8-11(10)23)6-5-14(24)21(13,4)30-18-17(27)16(26)15(25)12(9-22)29-18/h10,12-18,22,24-28H,5-9H2,1-4H3/t10-,12+,13+,14-,15+,16-,17+,18-,20+,21-/m0/s1
InChIKeyOEXMOKNCZIWALN-UUVGVEKZSA-N
MW432.51 g/mol
LogP-0.91
Rot. Bonds4

About (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 10812635) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID10812635
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name(3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(O)[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O
InChIInChI=1S/C21H36O9/c1-19(2,28)10-7-13-20(3,8-11(10)23)6-5-14(24)21(13,4)30-18-17(27)16(26)15(25)12(9-22)29-18/h10,12-18,22,24-28H,5-9H2,1-4H3/t10-,12+,13+,14-,15+,16-,17+,18-,20+,21-/m0/s1
InChIKeyOEXMOKNCZIWALN-UUVGVEKZSA-N
XLogP-0.91
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 10812635) is (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is CC(C)(O)[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O.
What is the InChIKey of (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is OEXMOKNCZIWALN-UUVGVEKZSA-N. The full InChI is InChI=1S/C21H36O9/c1-19(2,28)10-7-13-20(3,8-11(10)23)6-5-14(24)21(13,4)30-18-17(27)16(26)15(25)12(9-22)29-18/h10,12-18,22,24-28H,5-9H2,1-4H3/t10-,12+,13+,14-,15+,16-,17+,18-,20+,21-/m0/s1.
What are the key properties of (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 432.51 g/mol, XLogP of -0.91, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,6S,8aR)-6-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10812635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).