tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate

C47H52O10 — CID 156544923

About tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate

tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate (PubChem CID 156544923) has the molecular formula C47H52O10 and a molecular weight of 776.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate
• PubChem CID: 156544923
• Molecular Formula: C47H52O10
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.36
• IUPAC Name: tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate
• SMILES: Cc1cc(C2c3c(ccc4ccc(OCC(=O)OC(C)(C)C)cc34)Oc3ccc4ccc(OCC(=O)OC(C)(C)C)cc4c32)cc(C)c1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H52O10/c1-27-20-31(21-28(2)44(27)53-26-40(50)57-47(9,10)11)41-42-34-22-32(51-24-38(48)55-45(3,4)5)16-12-29(34)14-18-36(42)54-37-19-15-30-13-17-33(23-35(30)43(37)41)52-25-39(49)56-46(6,7)8/h12-23,41H,24-26H2,1-11H3
• InChIKey: UMGUEIIYBJMHOP-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate?

The IUPAC name of tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate (CID 156544923) is tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate?

The canonical SMILES for tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate is Cc1cc(C2c3c(ccc4ccc(OCC(=O)OC(C)(C)C)cc34)Oc3ccc4ccc(OCC(=O)OC(C)(C)C)cc4c32)cc(C)c1OCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate?

The InChIKey is UMGUEIIYBJMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O10/c1-27-20-31(21-28(2)44(27)53-26-40(50)57-47(9,10)11)41-42-34-22-32(51-24-38(48)55-45(3,4)5)16-12-29(34)14-18-36(42)54-37-19-15-30-13-17-33(23-35(30)43(37)41)52-25-39(49)56-46(6,7)8/h12-23,41H,24-26H2,1-11H3.

What are the key properties of tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate?

tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate has a molecular weight of 776.92 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate is sourced from PubChem (CID 156544923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).