ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate

C24H29N3O9 — CID 69004418

IUPACethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
SMILESCCOC(=O)OC[C@H]1O[C@@H](O)[C@@](O)(Oc2cccc3nnn(Cc4ccc(CC)cc4)c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29N3O9/c1-3-14-8-10-15(11-9-14)12-27-19-16(25-26-27)6-5-7-17(19)36-24(32)21(29)20(28)18(35-22(24)30)13-34-23(31)33-4-2/h5-11,18,20-22,28-30,32H,3-4,12-13H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1
InChIKeyHVAABEFUYKHEHI-YVTYUBGGSA-N
MW503.51 g/mol
LogP0.72
Rot. Bonds8

About ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate

ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate (PubChem CID 69004418) has the molecular formula C24H29N3O9 and a molecular weight of 503.51 g/mol. Its IUPAC name is ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate.

Molecular Properties

Compound Nameethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
PubChem CID69004418
Molecular FormulaC24H29N3O9
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Nameethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
SMILESCCOC(=O)OC[C@H]1O[C@@H](O)[C@@](O)(Oc2cccc3nnn(Cc4ccc(CC)cc4)c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29N3O9/c1-3-14-8-10-15(11-9-14)12-27-19-16(25-26-27)6-5-7-17(19)36-24(32)21(29)20(28)18(35-22(24)30)13-34-23(31)33-4-2/h5-11,18,20-22,28-30,32H,3-4,12-13H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1
InChIKeyHVAABEFUYKHEHI-YVTYUBGGSA-N
XLogP0.72
TPSA165.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69007333
(2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69005224
(2R,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69005219
ethyl [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenyloxan-2-yl]methyl carbonate
CID 71570396
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
[(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
CID 68630884
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate;2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 158448449
ethyl [6-[3-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)phenyl]-3-fluoro-4,5-dihydroxyoxan-2-yl]methyl carbonate
CID 58178539
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020

Frequently Asked Questions

What is the IUPAC name of ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate?
The IUPAC name of ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate (CID 69004418) is ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate.
What is the SMILES notation for ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate?
The canonical SMILES for ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate is CCOC(=O)OC[C@H]1O[C@@H](O)[C@@](O)(Oc2cccc3nnn(Cc4ccc(CC)cc4)c23)[C@@H](O)[C@@H]1O.
What is the InChIKey of ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate?
The InChIKey is HVAABEFUYKHEHI-YVTYUBGGSA-N. The full InChI is InChI=1S/C24H29N3O9/c1-3-14-8-10-15(11-9-14)12-27-19-16(25-26-27)6-5-7-17(19)36-24(32)21(29)20(28)18(35-22(24)30)13-34-23(31)33-4-2/h5-11,18,20-22,28-30,32H,3-4,12-13H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1.
What are the key properties of ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate?
ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate has a molecular weight of 503.51 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 69004418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).