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

C15H18N4O4 — CID 162288115

IUPAC[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate
SMILESC[C@@H]1C(c2nn[nH]n2)OC(O)C(OC(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H18N4O4/c1-8-9(2)12(23-14(20)10-6-4-3-5-7-10)15(21)22-11(8)13-16-18-19-17-13/h3-9,11-12,15,21H,1-2H3,(H,16,17,18,19)/t8-,9-,11?,12?,15?/m0/s1
InChIKeyDCHIGVUBJDJXFJ-VPTQNTQFSA-N
MW318.33 g/mol
LogP1.09
Rot. Bonds3

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

[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate (PubChem CID 162288115) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate
PubChem CID162288115
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate
SMILESC[C@@H]1C(c2nn[nH]n2)OC(O)C(OC(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H18N4O4/c1-8-9(2)12(23-14(20)10-6-4-3-5-7-10)15(21)22-11(8)13-16-18-19-17-13/h3-9,11-12,15,21H,1-2H3,(H,16,17,18,19)/t8-,9-,11?,12?,15?/m0/s1
InChIKeyDCHIGVUBJDJXFJ-VPTQNTQFSA-N
XLogP1.09
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate
CID 58538274
[(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
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate?
The IUPAC name of [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate (CID 162288115) is [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate.
What is the SMILES notation for [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate?
The canonical SMILES for [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate is C[C@@H]1C(c2nn[nH]n2)OC(O)C(OC(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate?
The InChIKey is DCHIGVUBJDJXFJ-VPTQNTQFSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-8-9(2)12(23-14(20)10-6-4-3-5-7-10)15(21)22-11(8)13-16-18-19-17-13/h3-9,11-12,15,21H,1-2H3,(H,16,17,18,19)/t8-,9-,11?,12?,15?/m0/s1.
What are the key properties of [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate?
[(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate has a molecular weight of 318.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-hydroxy-4,5-dimethyl-6-(2H-tetrazol-5-yl)oxan-3-yl] benzoate is sourced from PubChem (CID 162288115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).