(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

C21H34O8 — CID 44559639

IUPAC(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
SMILESCC(C)(O)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2(C)[C@@H]3CC[C@]2(C)C(=O)[C@@H]31
InChIInChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,16-,18+,20-,21?/m1/s1
InChIKeyHOFNOWPHWMXFGN-FATSRPCJSA-N
MW414.50 g/mol
LogP-0.42
Rot. Bonds4

About (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

(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 (PubChem CID 44559639) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44559639
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name(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
SMILESCC(C)(O)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2(C)[C@@H]3CC[C@]2(C)C(=O)[C@@H]31
InChIInChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,16-,18+,20-,21?/m1/s1
InChIKeyHOFNOWPHWMXFGN-FATSRPCJSA-N
XLogP-0.42
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2S,3S,5S,6S,8S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,8-dimethyltricyclo[4.4.0.02,8]decan-7-one
CID 11043244
(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
2-[(5-butyl-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162831645
(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
(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
(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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 38348432
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132552623
(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 163185656
(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one
CID 58178411
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2(C)[C@@H]3CC[C@]2(C)C(=O)[C@@H]31.
What is the InChIKey of (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?
The InChIKey is HOFNOWPHWMXFGN-FATSRPCJSA-N. The full InChI is InChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,16-,18+,20-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.50 g/mol, XLogP of -0.42, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44559639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).