methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate

C18H24O6 — CID 16725259

IUPACmethyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@H](C)C(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24O6/c1-11(14(19)10-15(20)24-18(2,3)4)16(21)12-6-8-13(9-7-12)17(22)23-5/h6-9,11,16,21H,10H2,1-5H3/t11-,16+/m1/s1
InChIKeyKHQJZJQHHZYYOC-BZNIZROVSA-N
MW336.38 g/mol
LogP2.44
Rot. Bonds6

About methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate

methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate (PubChem CID 16725259) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate
PubChem CID16725259
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namemethyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)[C@H](C)C(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24O6/c1-11(14(19)10-15(20)24-18(2,3)4)16(21)12-6-8-13(9-7-12)17(22)23-5/h6-9,11,16,21H,10H2,1-5H3/t11-,16+/m1/s1
InChIKeyKHQJZJQHHZYYOC-BZNIZROVSA-N
XLogP2.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate?
The IUPAC name of methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate (CID 16725259) is methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate is COC(=O)c1ccc([C@@H](O)[C@H](C)C(=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate?
The InChIKey is KHQJZJQHHZYYOC-BZNIZROVSA-N. The full InChI is InChI=1S/C18H24O6/c1-11(14(19)10-15(20)24-18(2,3)4)16(21)12-6-8-13(9-7-12)17(22)23-5/h6-9,11,16,21H,10H2,1-5H3/t11-,16+/m1/s1.
What are the key properties of methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate?
methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate has a molecular weight of 336.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate is sourced from PubChem (CID 16725259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).