(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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate

C36H50O6 — CID 18730250

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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C36H50O6/c1-16(33(38)42-36(4)15-20-12-30(36)22-7-5-6-21(20)22)8-9-23-29(35(40)41-34(23)39)13-24-17(2)25-14-28(24)32-27-11-19(31(25)32)10-26(27)18(3)37/h16-17,19-32H,5-15H2,1-4H3
InChIKeyXVKJMXGDTFBADM-UHFFFAOYSA-N
MW578.79 g/mol
LogP6.25
Rot. Bonds8

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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate

(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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate (PubChem CID 18730250) 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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate.

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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate
PubChem CID18730250
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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C36H50O6/c1-16(33(38)42-36(4)15-20-12-30(36)22-7-5-6-21(20)22)8-9-23-29(35(40)41-34(23)39)13-24-17(2)25-14-28(24)32-27-11-19(31(25)32)10-26(27)18(3)37/h16-17,19-32H,5-15H2,1-4H3
InChIKeyXVKJMXGDTFBADM-UHFFFAOYSA-N
XLogP6.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate (CID 18730250) 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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate.
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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate is CC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
The InChIKey is XVKJMXGDTFBADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O6/c1-16(33(38)42-36(4)15-20-12-30(36)22-7-5-6-21(20)22)8-9-23-29(35(40)41-34(23)39)13-24-17(2)25-14-28(24)32-27-11-19(31(25)32)10-26(27)18(3)37/h16-17,19-32H,5-15H2,1-4H3.
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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?
(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)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate has a molecular weight of 578.79 g/mol, XLogP of 6.25, 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-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate is sourced from PubChem (CID 18730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).