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

C36H50O6 — CID 18730248

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CCC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C36H50O6/c1-16-23-14-26(30-25-12-18(29(23)30)11-24(25)17(2)37)28(16)31-22(32(38)41-33(31)39)9-10-35(3,4)34(40)42-36(5)15-19-13-27(36)21-8-6-7-20(19)21/h16,18-31H,6-15H2,1-5H3
InChIKeyOWVSIDPMARQGFR-UHFFFAOYSA-N
MW578.79 g/mol
LogP6.25
Rot. Bonds7

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

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (PubChem CID 18730248) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
PubChem CID18730248
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CCC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C36H50O6/c1-16-23-14-26(30-25-12-18(29(23)30)11-24(25)17(2)37)28(16)31-22(32(38)41-33(31)39)9-10-35(3,4)34(40)42-36(5)15-19-13-27(36)21-8-6-7-20(19)21/h16,18-31H,6-15H2,1-5H3
InChIKeyOWVSIDPMARQGFR-UHFFFAOYSA-N
XLogP6.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.25
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'}

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

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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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (CID 18730248) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is CC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CCC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The InChIKey is OWVSIDPMARQGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O6/c1-16-23-14-26(30-25-12-18(29(23)30)11-24(25)17(2)37)28(16)31-22(32(38)41-33(31)39)9-10-35(3,4)34(40)42-36(5)15-19-13-27(36)21-8-6-7-20(19)21/h16,18-31H,6-15H2,1-5H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate has a molecular weight of 578.79 g/mol, XLogP of 6.25, 7 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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 18730248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).