5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

C28H43NO6 — CID 163010329

IUPAC5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C
InChIInChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3/b19-13+/t16-,17-,18-,22+,23-,26-,28+/m1/s1
InChIKeyCYNJYGDSSURTLH-VHVDUYGFSA-N
MW489.65 g/mol
LogP4.27
Rot. Bonds7

About 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one (PubChem CID 163010329) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
PubChem CID163010329
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C
InChIInChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3/b19-13+/t16-,17-,18-,22+,23-,26-,28+/m1/s1
InChIKeyCYNJYGDSSURTLH-VHVDUYGFSA-N
XLogP4.27
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
The IUPAC name of 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one (CID 163010329) is 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one is CC[C@@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c([C@@]3(O)CCC(=O)C[C@H]3O)cn(C)c2=O)CC[C@H]1C.
What is the InChIKey of 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
The InChIKey is CYNJYGDSSURTLH-VHVDUYGFSA-N. The full InChI is InChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3/b19-13+/t16-,17-,18-,22+,23-,26-,28+/m1/s1.
What are the key properties of 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one?
5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one has a molecular weight of 489.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5R,6R)-6-[(E,4R,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one is sourced from PubChem (CID 163010329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).