(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

C21H38O6 — CID 11731806

IUPAC(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@@](C)(O)[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17+,18-,20+,21+/m0/s1
InChIKeyHUSBLOAZNQURFJ-YOYCCLINSA-N
MW386.53 g/mol
LogP1.97
Rot. Bonds3

About (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol (PubChem CID 11731806) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
PubChem CID11731806
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@@](C)(O)[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17+,18-,20+,21+/m0/s1
InChIKeyHUSBLOAZNQURFJ-YOYCCLINSA-N
XLogP1.97
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol (CID 11731806) is (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@@](C)(O)[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The InChIKey is HUSBLOAZNQURFJ-YOYCCLINSA-N. The full InChI is InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17+,18-,20+,21+/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol has a molecular weight of 386.53 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11731806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).