(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O9 — CID 24799334

IUPAC(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](O)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C21H38O9/c1-19(2,27)10-5-6-20(3)12(7-10)21(4,28)13(23)8-14(20)30-18-17(26)16(25)15(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16+,17-,18+,20+,21-/m1/s1
InChIKeyMMZDNZVHSDTPNB-KMWDOKHFSA-N
MW434.53 g/mol
LogP-1.12
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24799334) has the molecular formula C21H38O9 and a molecular weight of 434.53 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24799334
Molecular FormulaC21H38O9
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](O)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C21H38O9/c1-19(2,27)10-5-6-20(3)12(7-10)21(4,28)13(23)8-14(20)30-18-17(26)16(25)15(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16+,17-,18+,20+,21-/m1/s1
InChIKeyMMZDNZVHSDTPNB-KMWDOKHFSA-N
XLogP-1.12
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 5-1.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[4-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85259863
2-(hydroxymethyl)-6-[[1,2,4-trihydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-yl]methoxy]oxane-3,4,5-triol
CID 163078431
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11418678
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163013408
(2R,3R,4S,5S,6R)-2-[[(1R,2R,4aR,5R,8S,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162910455
(2R,3R,4S,5S,6R)-2-[[(1S,2R,4aR,5R,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162954635
(1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one
CID 44559639
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10764483
2-(hydroxymethyl)-6-[2-(10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 72821527
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol
CID 162967751
2-[(2R,4aS,7S,8R,8aR)-8-hydroxy-4a,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 102595392
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24799334) is (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](O)[C@](C)(O)[C@H]2C1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MMZDNZVHSDTPNB-KMWDOKHFSA-N. The full InChI is InChI=1S/C21H38O9/c1-19(2,27)10-5-6-20(3)12(7-10)21(4,28)13(23)8-14(20)30-18-17(26)16(25)15(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16+,17-,18+,20+,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.53 g/mol, XLogP of -1.12, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24799334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).