(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

C40H58O6 — CID 20671163

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCC1C(CC2C(=O)OC(=O)C2CCC(C)(C)C(=O)OC2(C)CC3CC2C2CCCC32)C2CC1C1C3CC(C(=O)C(C)(C)C)C(C3)C21
InChIInChI=1S/C40H58O6/c1-19-25(28-17-26(19)32-20-13-27(33(28)32)29(14-20)34(41)38(2,3)4)16-30-24(35(42)45-36(30)43)11-12-39(5,6)37(44)46-40(7)18-21-15-31(40)23-10-8-9-22(21)23/h19-33H,8-18H2,1-7H3
InChIKeyYQQDNOCAQWMEEJ-UHFFFAOYSA-N
MW634.90 g/mol
LogP7.66
Rot. Bonds8

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (PubChem CID 20671163) has the molecular formula C40H58O6 and a molecular weight of 634.90 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
PubChem CID20671163
Molecular FormulaC40H58O6
Molecular Weight634.90 g/mol
Exact Mass634.42
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCC1C(CC2C(=O)OC(=O)C2CCC(C)(C)C(=O)OC2(C)CC3CC2C2CCCC32)C2CC1C1C3CC(C(=O)C(C)(C)C)C(C3)C21
InChIInChI=1S/C40H58O6/c1-19-25(28-17-26(19)32-20-13-27(33(28)32)29(14-20)34(41)38(2,3)4)16-30-24(35(42)45-36(30)43)11-12-39(5,6)37(44)46-40(7)18-21-15-31(40)23-10-8-9-22(21)23/h19-33H,8-18H2,1-7H3
InChIKeyYQQDNOCAQWMEEJ-UHFFFAOYSA-N
XLogP7.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (CID 20671163) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is CC1C(CC2C(=O)OC(=O)C2CCC(C)(C)C(=O)OC2(C)CC3CC2C2CCCC32)C2CC1C1C3CC(C(=O)C(C)(C)C)C(C3)C21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The InChIKey is YQQDNOCAQWMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O6/c1-19-25(28-17-26(19)32-20-13-27(33(28)32)29(14-20)34(41)38(2,3)4)16-30-24(35(42)45-36(30)43)11-12-39(5,6)37(44)46-40(7)18-21-15-31(40)23-10-8-9-22(21)23/h19-33H,8-18H2,1-7H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate has a molecular weight of 634.90 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[[10-(2,2-dimethylpropanoyl)-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 20671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).