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

C38H58O10 — CID 20632546

IUPAC5-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1C(OC)C2OC1C1C(=O)OCC21)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)(C)C
InChIInChI=1S/C38H58O10/c1-11-36(7,32(41)47-34(2,3)4)19-37(8,33(42)48-38(9)22-13-20-12-21(15-22)16-23(38)14-20)18-35(5,6)31(40)46-29-27-25-24(17-44-30(25)39)26(45-27)28(29)43-10/h20-29H,11-19H2,1-10H3
InChIKeyPZCZIXJNMOXIMJ-UHFFFAOYSA-N
MW674.87 g/mol
LogP5.81
Rot. Bonds11

About 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

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 (PubChem CID 20632546) has the molecular formula C38H58O10 and a molecular weight of 674.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID20632546
Molecular FormulaC38H58O10
Molecular Weight674.87 g/mol
Exact Mass674.40
IUPAC Name5-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1C(OC)C2OC1C1C(=O)OCC21)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)(C)C
InChIInChI=1S/C38H58O10/c1-11-36(7,32(41)47-34(2,3)4)19-37(8,33(42)48-38(9)22-13-20-12-21(15-22)16-23(38)14-20)18-35(5,6)31(40)46-29-27-25-24(17-44-30(25)39)26(45-27)28(29)43-10/h20-29H,11-19H2,1-10H3
InChIKeyPZCZIXJNMOXIMJ-UHFFFAOYSA-N
XLogP5.81
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-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;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-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 159818675
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
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
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-(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-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
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
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1C(OC)C2OC1C1C(=O)OCC21)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is PZCZIXJNMOXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O10/c1-11-36(7,32(41)47-34(2,3)4)19-37(8,33(42)48-38(9)22-13-20-12-21(15-22)16-23(38)14-20)18-35(5,6)31(40)46-29-27-25-24(17-44-30(25)39)26(45-27)28(29)43-10/h20-29H,11-19H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 674.87 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20632546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).