[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

C27H31N3O5 — CID 134150659

IUPAC[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccccc3CO)nn1)CC2
InChIInChI=1S/C27H31N3O5/c1-16-11-26(35-19(4)32)18(3)24-12-20(9-10-23(16)24)17(2)27(33)34-15-22-13-30(29-28-22)25-8-6-5-7-21(25)14-31/h5-8,11,13,17,20,31H,9-10,12,14-15H2,1-4H3/t17-,20-/m1/s1
InChIKeyZGWPUZKJHUDYTH-YLJYHZDGSA-N
MW477.56 g/mol
LogP3.79
Rot. Bonds7

About [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134150659) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134150659
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccccc3CO)nn1)CC2
InChIInChI=1S/C27H31N3O5/c1-16-11-26(35-19(4)32)18(3)24-12-20(9-10-23(16)24)17(2)27(33)34-15-22-13-30(29-28-22)25-8-6-5-7-21(25)14-31/h5-8,11,13,17,20,31H,9-10,12,14-15H2,1-4H3/t17-,20-/m1/s1
InChIKeyZGWPUZKJHUDYTH-YLJYHZDGSA-N
XLogP3.79
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 45480034
[1-(2-methoxyphenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 145993771
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[[1-(5-hydroxynaphthalen-1-yl)triazol-4-yl]methoxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 72197865
[1-(2-methoxyphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 127028968
(3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
CID 127033411
[1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
CID 162653769
3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
CID 164623804
1-(2-Methylphenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole
CID 164626559
[1-(4-Methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511973
(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-phenyltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574423
(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-naphthalen-2-yltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574424
(3S,3aS,9bR)-8-[[3-(3-hydroxyphenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574425

Frequently Asked Questions

What is the IUPAC name of [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134150659) is [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccccc3CO)nn1)CC2.
What is the InChIKey of [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is ZGWPUZKJHUDYTH-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16-11-26(35-19(4)32)18(3)24-12-20(9-10-23(16)24)17(2)27(33)34-15-22-13-30(29-28-22)25-8-6-5-7-21(25)14-31/h5-8,11,13,17,20,31H,9-10,12,14-15H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 477.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134150659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).