ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate

C31H37N3O8 — CID 145426464

IUPACethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(C(=O)OCC)N2CC3OCCOC3C2)cc1
InChIInChI=1S/C31H37N3O8/c1-5-32-30(37)27-26(29(42-33-27)21-13-20(17(3)4)22(35)14-23(21)36)18-7-9-19(10-8-18)28(31(38)39-6-2)34-15-24-25(16-34)41-12-11-40-24/h7-10,13-14,17,24-25,28,35-36H,5-6,11-12,15-16H2,1-4H3,(H,32,37)
InChIKeyCOPAPXZRLFUSSW-UHFFFAOYSA-N
MW579.65 g/mol
LogP4.00
Rot. Bonds9

About ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate

ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate (PubChem CID 145426464) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate
PubChem CID145426464
Molecular FormulaC31H37N3O8
Molecular Weight579.65 g/mol
Exact Mass579.26
IUPAC Nameethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(C(=O)OCC)N2CC3OCCOC3C2)cc1
InChIInChI=1S/C31H37N3O8/c1-5-32-30(37)27-26(29(42-33-27)21-13-20(17(3)4)22(35)14-23(21)36)18-7-9-19(10-8-18)28(31(38)39-6-2)34-15-24-25(16-34)41-12-11-40-24/h7-10,13-14,17,24-25,28,35-36H,5-6,11-12,15-16H2,1-4H3,(H,32,37)
InChIKeyCOPAPXZRLFUSSW-UHFFFAOYSA-N
XLogP4.00
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate?
The IUPAC name of ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate (CID 145426464) is ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(C(=O)OCC)N2CC3OCCOC3C2)cc1.
What is the InChIKey of ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate?
The InChIKey is COPAPXZRLFUSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O8/c1-5-32-30(37)27-26(29(42-33-27)21-13-20(17(3)4)22(35)14-23(21)36)18-7-9-19(10-8-18)28(31(38)39-6-2)34-15-24-25(16-34)41-12-11-40-24/h7-10,13-14,17,24-25,28,35-36H,5-6,11-12,15-16H2,1-4H3,(H,32,37).
What are the key properties of ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate?
ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate has a molecular weight of 579.65 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate is sourced from PubChem (CID 145426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).