3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

C20H32O9 — CID 14159021

IUPAC3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(CO)CO)C(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1=O
InChIInChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3-4,12,15-19,21-23,25-27H,5-10H2,1-2H3/b4-3+/t15-,16-,17+,18-,19-,20?/m1/s1
InChIKeyAQFZBWPFDOPCMF-YJJNRAKNSA-N
MW416.47 g/mol
LogP-1.35
Rot. Bonds8

About 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (PubChem CID 14159021) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID14159021
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(CO)CO)C(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1=O
InChIInChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3-4,12,15-19,21-23,25-27H,5-10H2,1-2H3/b4-3+/t15-,16-,17+,18-,19-,20?/m1/s1
InChIKeyAQFZBWPFDOPCMF-YJJNRAKNSA-N
XLogP-1.35
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 57061966
(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one
CID 11777083
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 163019163
(6S)-6-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one
CID 162989354
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11292179
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 172790298
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]oxane-3,4,5-triol
CID 11143791
(4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 56925338
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 131752058
(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014440

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (CID 14159021) is 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is CC1=C(/C=C/C(CO)CO)C(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1=O.
What is the InChIKey of 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The InChIKey is AQFZBWPFDOPCMF-YJJNRAKNSA-N. The full InChI is InChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3-4,12,15-19,21-23,25-27H,5-10H2,1-2H3/b4-3+/t15-,16-,17+,18-,19-,20?/m1/s1.
What are the key properties of 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one has a molecular weight of 416.47 g/mol, XLogP of -1.35, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14159021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).