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

C28H43NO5 — CID 6475422

IUPAC5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one
SMILESCCC(C)CC(C)/C=C(\C)C1OC(c2cc(C3(O)CCC(=O)CC3O)cn(C)c2=O)CCC1C
InChIInChI=1S/C28H43NO5/c1-7-17(2)12-18(3)13-20(5)26-19(4)8-9-24(34-26)23-14-21(16-29(6)27(23)32)28(33)11-10-22(30)15-25(28)31/h13-14,16-19,24-26,31,33H,7-12,15H2,1-6H3/b20-13+
InChIKeyJDRNDMPRRPSYLT-DEDYPNTBSA-N
MW473.65 g/mol
LogP4.56
Rot. Bonds7

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

5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one (PubChem CID 6475422) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one
PubChem CID6475422
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one
SMILESCCC(C)CC(C)/C=C(\C)C1OC(c2cc(C3(O)CCC(=O)CC3O)cn(C)c2=O)CCC1C
InChIInChI=1S/C28H43NO5/c1-7-17(2)12-18(3)13-20(5)26-19(4)8-9-24(34-26)23-14-21(16-29(6)27(23)32)28(33)11-10-22(30)15-25(28)31/h13-14,16-19,24-26,31,33H,7-12,15H2,1-6H3/b20-13+
InChIKeyJDRNDMPRRPSYLT-DEDYPNTBSA-N
XLogP4.56
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one (CID 6475422) is 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one is CCC(C)CC(C)/C=C(\C)C1OC(c2cc(C3(O)CCC(=O)CC3O)cn(C)c2=O)CCC1C.
What is the InChIKey of 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one?
The InChIKey is JDRNDMPRRPSYLT-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H43NO5/c1-7-17(2)12-18(3)13-20(5)26-19(4)8-9-24(34-26)23-14-21(16-29(6)27(23)32)28(33)11-10-22(30)15-25(28)31/h13-14,16-19,24-26,31,33H,7-12,15H2,1-6H3/b20-13+.
What are the key properties of 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one?
5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one has a molecular weight of 473.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 6475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).