[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate

C23H26N4O5 — CID 58538274

IUPAC[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate
SMILESCOc1ccc(Cn2nnc(C3OC(O)C(OC(=O)c4ccccc4)[C@@H](C)[C@H]3C)n2)cc1
InChIInChI=1S/C23H26N4O5/c1-14-15(2)20(32-22(28)17-7-5-4-6-8-17)23(29)31-19(14)21-24-26-27(25-21)13-16-9-11-18(30-3)12-10-16/h4-12,14-15,19-20,23,29H,13H2,1-3H3/t14-,15+,19?,20?,23?/m1/s1
InChIKeyPTNBYOGAOHTWQO-TWVSGNQFSA-N
MW438.48 g/mol
LogP2.62
Rot. Bonds6

About [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate

[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 58538274) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate
PubChem CID58538274
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate
SMILESCOc1ccc(Cn2nnc(C3OC(O)C(OC(=O)c4ccccc4)[C@@H](C)[C@H]3C)n2)cc1
InChIInChI=1S/C23H26N4O5/c1-14-15(2)20(32-22(28)17-7-5-4-6-8-17)23(29)31-19(14)21-24-26-27(25-21)13-16-9-11-18(30-3)12-10-16/h4-12,14-15,19-20,23,29H,13H2,1-3H3/t14-,15+,19?,20?,23?/m1/s1
InChIKeyPTNBYOGAOHTWQO-TWVSGNQFSA-N
XLogP2.62
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate
CID 162288115
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(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
[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 69087163
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate
CID 90931177

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate?
The IUPAC name of [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate (CID 58538274) is [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate?
The canonical SMILES for [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate is COc1ccc(Cn2nnc(C3OC(O)C(OC(=O)c4ccccc4)[C@@H](C)[C@H]3C)n2)cc1.
What is the InChIKey of [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate?
The InChIKey is PTNBYOGAOHTWQO-TWVSGNQFSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14-15(2)20(32-22(28)17-7-5-4-6-8-17)23(29)31-19(14)21-24-26-27(25-21)13-16-9-11-18(30-3)12-10-16/h4-12,14-15,19-20,23,29H,13H2,1-3H3/t14-,15+,19?,20?,23?/m1/s1.
What are the key properties of [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate?
[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 438.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 58538274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).