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

C28H31BrN4O8 — CID 177446075

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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate
SMILESCCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cc(COC(=O)Nc2ccc(Br)cc2)nn1
InChIInChI=1S/C28H31BrN4O8/c1-4-36-25(34)21(33-14-20(31-32-33)16-38-27(35)30-19-12-10-18(29)11-13-19)22-23(37-15-17-8-6-5-7-9-17)24-26(39-22)41-28(2,3)40-24/h5-14,21-24,26H,4,15-16H2,1-3H3,(H,30,35)/t21-,22+,23-,24+,26+/m0/s1
InChIKeyGSKCMOKAOUSFCP-SPIJCBKXSA-N
MW631.48 g/mol
LogP4.36
Rot. Bonds10

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-[(4-bromophenyl)carbamoyloxymethyl]triazol-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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate (PubChem CID 177446075) has the molecular formula C28H31BrN4O8 and a molecular weight of 631.48 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-[(4-bromophenyl)carbamoyloxymethyl]triazol-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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate
PubChem CID177446075
Molecular FormulaC28H31BrN4O8
Molecular Weight631.48 g/mol
Exact Mass630.13
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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate
SMILESCCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cc(COC(=O)Nc2ccc(Br)cc2)nn1
InChIInChI=1S/C28H31BrN4O8/c1-4-36-25(34)21(33-14-20(31-32-33)16-38-27(35)30-19-12-10-18(29)11-13-19)22-23(37-15-17-8-6-5-7-9-17)24-26(39-22)41-28(2,3)40-24/h5-14,21-24,26H,4,15-16H2,1-3H3,(H,30,35)/t21-,22+,23-,24+,26+/m0/s1
InChIKeyGSKCMOKAOUSFCP-SPIJCBKXSA-N
XLogP4.36
TPSA132.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate with MolForge

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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-[(4-bromophenyl)carbamoyloxymethyl]triazol-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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate (CID 177446075) 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-[(4-bromophenyl)carbamoyloxymethyl]triazol-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-[(4-bromophenyl)carbamoyloxymethyl]triazol-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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate is CCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cc(COC(=O)Nc2ccc(Br)cc2)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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate?
The InChIKey is GSKCMOKAOUSFCP-SPIJCBKXSA-N. The full InChI is InChI=1S/C28H31BrN4O8/c1-4-36-25(34)21(33-14-20(31-32-33)16-38-27(35)30-19-12-10-18(29)11-13-19)22-23(37-15-17-8-6-5-7-9-17)24-26(39-22)41-28(2,3)40-24/h5-14,21-24,26H,4,15-16H2,1-3H3,(H,30,35)/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-[(4-bromophenyl)carbamoyloxymethyl]triazol-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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate has a molecular weight of 631.48 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(4-bromophenyl)carbamoyloxymethyl]triazol-1-yl]acetate is sourced from PubChem (CID 177446075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).