[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate

C19H24O7 — CID 69087163

IUPAC[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
SMILESCC(=O)CCC(=O)O[C@@H]1C(C)O[C@@H](O)C(OC(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C19H24O7/c1-11(20)9-10-15(21)25-16-12(2)17(19(23)24-13(16)3)26-18(22)14-7-5-4-6-8-14/h4-8,12-13,16-17,19,23H,9-10H2,1-3H3/t12-,13?,16-,17?,19+/m0/s1
InChIKeyNJIVVPAMNKZPBZ-OWQGAIDSSA-N
MW364.39 g/mol
LogP1.87
Rot. Bonds6

About [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate

[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate (PubChem CID 69087163) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
PubChem CID69087163
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
SMILESCC(=O)CCC(=O)O[C@@H]1C(C)O[C@@H](O)C(OC(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C19H24O7/c1-11(20)9-10-15(21)25-16-12(2)17(19(23)24-13(16)3)26-18(22)14-7-5-4-6-8-14/h4-8,12-13,16-17,19,23H,9-10H2,1-3H3/t12-,13?,16-,17?,19+/m0/s1
InChIKeyNJIVVPAMNKZPBZ-OWQGAIDSSA-N
XLogP1.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 58242428
[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate
CID 162288115
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate
CID 91377621
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate (CID 69087163) is [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate is CC(=O)CCC(=O)O[C@@H]1C(C)O[C@@H](O)C(OC(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
The InChIKey is NJIVVPAMNKZPBZ-OWQGAIDSSA-N. The full InChI is InChI=1S/C19H24O7/c1-11(20)9-10-15(21)25-16-12(2)17(19(23)24-13(16)3)26-18(22)14-7-5-4-6-8-14/h4-8,12-13,16-17,19,23H,9-10H2,1-3H3/t12-,13?,16-,17?,19+/m0/s1.
What are the key properties of [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate?
[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate has a molecular weight of 364.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate is sourced from PubChem (CID 69087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).