ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate

C27H31N3O6 — CID 177460011

IUPACethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate
SMILESCCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cc(Cc2ccccc2)nn1
InChIInChI=1S/C27H31N3O6/c1-4-32-25(31)21(30-16-20(28-29-30)15-18-11-7-5-8-12-18)22-23(33-17-19-13-9-6-10-14-19)24-26(34-22)36-27(2,3)35-24/h5-14,16,21-24,26H,4,15,17H2,1-3H3/t21-,22+,23-,24+,26+/m0/s1
InChIKeyAKPZDPYOJZMGJI-SPIJCBKXSA-N
MW493.56 g/mol
LogP3.43
Rot. Bonds9

About ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate

ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate (PubChem CID 177460011) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate
PubChem CID177460011
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nameethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate
SMILESCCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cc(Cc2ccccc2)nn1
InChIInChI=1S/C27H31N3O6/c1-4-32-25(31)21(30-16-20(28-29-30)15-18-11-7-5-8-12-18)22-23(33-17-19-13-9-6-10-14-19)24-26(34-22)36-27(2,3)35-24/h5-14,16,21-24,26H,4,15,17H2,1-3H3/t21-,22+,23-,24+,26+/m0/s1
InChIKeyAKPZDPYOJZMGJI-SPIJCBKXSA-N
XLogP3.43
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[4-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate
CID 177446075
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclohexylamino)propanoate
CID 66573876
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
CID 11454381
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]propanoate
CID 11365295

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate?
The IUPAC name of ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate (CID 177460011) is ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate?
The canonical SMILES for ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate is CCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cc(Cc2ccccc2)nn1.
What is the InChIKey of ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate?
The InChIKey is AKPZDPYOJZMGJI-SPIJCBKXSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-4-32-25(31)21(30-16-20(28-29-30)15-18-11-7-5-8-12-18)22-23(33-17-19-13-9-6-10-14-19)24-26(34-22)36-27(2,3)35-24/h5-14,16,21-24,26H,4,15,17H2,1-3H3/t21-,22+,23-,24+,26+/m0/s1.
What are the key properties of ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate?
ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate has a molecular weight of 493.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-benzyltriazol-1-yl)acetate is sourced from PubChem (CID 177460011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).