6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid

C20H31NO9 — CID 173263318

IUPAC6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid
SMILESCC1(C)CC(=O)C(C(CCCCC(=O)O)=N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C1
InChIInChI=1S/C20H31NO9/c1-20(2)7-11(23)15(12(24)8-20)10(5-3-4-6-14(25)26)21-19-18(29)17(28)16(27)13(9-22)30-19/h13,16-19,22-23,27-29H,3-9H2,1-2H3,(H,25,26)/t13-,16-,17+,18-,19-/m1/s1
InChIKeyOCMGMHDCOMVTJI-LQDZTQBFSA-N
MW429.47 g/mol
LogP0.07
Rot. Bonds8

About 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid

6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid (PubChem CID 173263318) has the molecular formula C20H31NO9 and a molecular weight of 429.47 g/mol. Its IUPAC name is 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid.

Molecular Properties

Compound Name6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid
PubChem CID173263318
Molecular FormulaC20H31NO9
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid
SMILESCC1(C)CC(=O)C(C(CCCCC(=O)O)=N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C1
InChIInChI=1S/C20H31NO9/c1-20(2)7-11(23)15(12(24)8-20)10(5-3-4-6-14(25)26)21-19-18(29)17(28)16(27)13(9-22)30-19/h13,16-19,22-23,27-29H,3-9H2,1-2H3,(H,25,26)/t13-,16-,17+,18-,19-/m1/s1
InChIKeyOCMGMHDCOMVTJI-LQDZTQBFSA-N
XLogP0.07
TPSA177.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid with MolForge

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Related Compounds

8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 146629021
6-oxo-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 141478226
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(hexadecanoic acid);octadecanoic acid
CID 170841298
2-(hydroxymethyl)-6-nitrosooxane-3,4,5-triol
CID 154521767
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
CID 69245387
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid?
The IUPAC name of 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid (CID 173263318) is 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid.
What is the SMILES notation for 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid?
The canonical SMILES for 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid is CC1(C)CC(=O)C(C(CCCCC(=O)O)=N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C1.
What is the InChIKey of 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid?
The InChIKey is OCMGMHDCOMVTJI-LQDZTQBFSA-N. The full InChI is InChI=1S/C20H31NO9/c1-20(2)7-11(23)15(12(24)8-20)10(5-3-4-6-14(25)26)21-19-18(29)17(28)16(27)13(9-22)30-19/h13,16-19,22-23,27-29H,3-9H2,1-2H3,(H,25,26)/t13-,16-,17+,18-,19-/m1/s1.
What are the key properties of 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid?
6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid has a molecular weight of 429.47 g/mol, XLogP of 0.07, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid is sourced from PubChem (CID 173263318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).