[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate

C16H18O6 — CID 91930485

IUPAC[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
SMILESCC(=O)OCC1C[C@@H](OCc2ccccc2)C(=O)C(=O)C1O
InChIInChI=1S/C16H18O6/c1-10(17)21-9-12-7-13(15(19)16(20)14(12)18)22-8-11-5-3-2-4-6-11/h2-6,12-14,18H,7-9H2,1H3/t12?,13-,14?/m1/s1
InChIKeyLYOKDIHJUORTJT-ROKHWSDSSA-N
MW306.31 g/mol
LogP0.65
Rot. Bonds5

About [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate

[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate (PubChem CID 91930485) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
PubChem CID91930485
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
SMILESCC(=O)OCC1C[C@@H](OCc2ccccc2)C(=O)C(=O)C1O
InChIInChI=1S/C16H18O6/c1-10(17)21-9-12-7-13(15(19)16(20)14(12)18)22-8-11-5-3-2-4-6-11/h2-6,12-14,18H,7-9H2,1H3/t12?,13-,14?/m1/s1
InChIKeyLYOKDIHJUORTJT-ROKHWSDSSA-N
XLogP0.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3S,4R)-4-hydroxy-3-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 67083599
benzyl acetate
CID 8785
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one
CID 123567944
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate?
The IUPAC name of [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate (CID 91930485) is [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate.
What is the SMILES notation for [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate?
The canonical SMILES for [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate is CC(=O)OCC1C[C@@H](OCc2ccccc2)C(=O)C(=O)C1O.
What is the InChIKey of [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate?
The InChIKey is LYOKDIHJUORTJT-ROKHWSDSSA-N. The full InChI is InChI=1S/C16H18O6/c1-10(17)21-9-12-7-13(15(19)16(20)14(12)18)22-8-11-5-3-2-4-6-11/h2-6,12-14,18H,7-9H2,1H3/t12?,13-,14?/m1/s1.
What are the key properties of [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate?
[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate has a molecular weight of 306.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate is sourced from PubChem (CID 91930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).