4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one

C21H36O8 — CID 123855925

IUPAC4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCOC1OC(COC2(C)CCCC(C)(C)C2(O)C=CC(C)=O)C(OC)C(O)C1O
InChIInChI=1S/C21H36O8/c1-13(22)8-11-21(25)19(2,3)9-7-10-20(21,4)28-12-14-17(26-5)15(23)16(24)18(27-6)29-14/h8,11,14-18,23-25H,7,9-10,12H2,1-6H3
InChIKeyWDSYEIFYKQFQQE-UHFFFAOYSA-N
MW416.51 g/mol
LogP0.96
Rot. Bonds7

About 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one

4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 123855925) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID123855925
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCOC1OC(COC2(C)CCCC(C)(C)C2(O)C=CC(C)=O)C(OC)C(O)C1O
InChIInChI=1S/C21H36O8/c1-13(22)8-11-21(25)19(2,3)9-7-10-20(21,4)28-12-14-17(26-5)15(23)16(24)18(27-6)29-14/h8,11,14-18,23-25H,7,9-10,12H2,1-6H3
InChIKeyWDSYEIFYKQFQQE-UHFFFAOYSA-N
XLogP0.96
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R)-2-[[(3S,4R,6S)-3-[(2S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(2S,3S,6S)-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140919639
(2S,5R,6S)-2-[[(2S,3S,6R)-6-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2R,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140851175
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carbaldehyde
CID 126705387
5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 162926230
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
6-(bromomethyl)-2,5-dimethoxyoxane-3,4-diol
CID 123587223
(2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159761614
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 163075438
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4R,5R)-3-chlorooxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hypochlorite
CID 172807534

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one (CID 123855925) is 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one is COC1OC(COC2(C)CCCC(C)(C)C2(O)C=CC(C)=O)C(OC)C(O)C1O.
What is the InChIKey of 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is WDSYEIFYKQFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8/c1-13(22)8-11-21(25)19(2,3)9-7-10-20(21,4)28-12-14-17(26-5)15(23)16(24)18(27-6)29-14/h8,11,14-18,23-25H,7,9-10,12H2,1-6H3.
What are the key properties of 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 416.51 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]-1-hydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 123855925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).