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

C21H38O10 — CID 163078431

IUPAC2-(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
SMILESCC(C)(O)C1CCC(O)(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(C)(O)C2C1
InChIInChI=1S/C21H38O10/c1-19(2,27)10-4-5-21(29,12-7-14(23)20(3,28)11(12)6-10)9-30-18-17(26)16(25)15(24)13(8-22)31-18/h10-18,22-29H,4-9H2,1-3H3
InChIKeyBHWSFNSRHUHRIJ-UHFFFAOYSA-N
MW450.53 g/mol
LogP-2.15
Rot. Bonds5

About 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

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 (PubChem CID 163078431) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163078431
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name2-(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
SMILESCC(C)(O)C1CCC(O)(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(C)(O)C2C1
InChIInChI=1S/C21H38O10/c1-19(2,27)10-4-5-21(29,12-7-14(23)20(3,28)11(12)6-10)9-30-18-17(26)16(25)15(24)13(8-22)31-18/h10-18,22-29H,4-9H2,1-3H3
InChIKeyBHWSFNSRHUHRIJ-UHFFFAOYSA-N
XLogP-2.15
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 5-2.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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-[[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
(3S,3aS,5R,8R,8aR)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 95790052
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4R,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11121133
(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
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylate
CID 85143062
(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
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 95566365
(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
3-methyl-6-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 91100581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C1CCC(O)(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(C)(O)C2C1.
What is the InChIKey of 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?
The InChIKey is BHWSFNSRHUHRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O10/c1-19(2,27)10-4-5-21(29,12-7-14(23)20(3,28)11(12)6-10)9-30-18-17(26)16(25)15(24)13(8-22)31-18/h10-18,22-29H,4-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 450.53 g/mol, XLogP of -2.15, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163078431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).