5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C39H62O9 — CID 20632527

IUPAC5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC(C)(C)C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C39H62O9/c1-11-37(8,33(42)47-35(3,4)5)22-38(9,34(43)48-39(10)26-14-23-13-24(16-26)17-27(39)15-23)21-36(6,7)32(41)46-30-19-28-25(20-45-31(28)40)18-29(30)44-12-2/h23-30H,11-22H2,1-10H3
InChIKeyDIUZXFAZNNQLGK-UHFFFAOYSA-N
MW674.92 g/mol
LogP7.22
Rot. Bonds12

About 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20632527) has the molecular formula C39H62O9 and a molecular weight of 674.92 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20632527
Molecular FormulaC39H62O9
Molecular Weight674.92 g/mol
Exact Mass674.44
IUPAC Name5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC(C)(C)C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C39H62O9/c1-11-37(8,33(42)47-35(3,4)5)22-38(9,34(43)48-39(10)26-14-23-13-24(16-26)17-27(39)15-23)21-36(6,7)32(41)46-30-19-28-25(20-45-31(28)40)18-29(30)44-12-2/h23-30H,11-22H2,1-10H3
InChIKeyDIUZXFAZNNQLGK-UHFFFAOYSA-N
XLogP7.22
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632530
9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid
CID 20632545
5-O-tert-butyl 1-O-(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632546
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632538
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20632527) is 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC(C)(C)C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is DIUZXFAZNNQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O9/c1-11-37(8,33(42)47-35(3,4)5)22-38(9,34(43)48-39(10)26-14-23-13-24(16-26)17-27(39)15-23)21-36(6,7)32(41)46-30-19-28-25(20-45-31(28)40)18-29(30)44-12-2/h23-30H,11-22H2,1-10H3.
What are the key properties of 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 674.92 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20632527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).