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

C27H31N3O4 — CID 134155987

IUPAC(1-benzyltriazol-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(Cc3ccccc3)nn1)CC2
InChIInChI=1S/C27H31N3O4/c1-17-12-26(34-20(4)31)19(3)25-13-22(10-11-24(17)25)18(2)27(32)33-16-23-15-30(29-28-23)14-21-8-6-5-7-9-21/h5-9,12,15,18,22H,10-11,13-14,16H2,1-4H3/t18-,22-/m1/s1
InChIKeyYZBZUUWMGPARDH-XMSQKQJNSA-N
MW461.56 g/mol
LogP4.35
Rot. Bonds7

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

(1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134155987) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134155987
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(1-benzyltriazol-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(Cc3ccccc3)nn1)CC2
InChIInChI=1S/C27H31N3O4/c1-17-12-26(34-20(4)31)19(3)25-13-22(10-11-24(17)25)18(2)27(32)33-16-23-15-30(29-28-23)14-21-8-6-5-7-9-21/h5-9,12,15,18,22H,10-11,13-14,16H2,1-4H3/t18-,22-/m1/s1
InChIKeyYZBZUUWMGPARDH-XMSQKQJNSA-N
XLogP4.35
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134155987) is (1-benzyltriazol-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-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for (1-benzyltriazol-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(Cc3ccccc3)nn1)CC2.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is YZBZUUWMGPARDH-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-12-26(34-20(4)31)19(3)25-13-22(10-11-24(17)25)18(2)27(32)33-16-23-15-30(29-28-23)14-21-8-6-5-7-9-21/h5-9,12,15,18,22H,10-11,13-14,16H2,1-4H3/t18-,22-/m1/s1.
What are the key properties of (1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
(1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134155987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).