(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate (PubChem CID 18730251) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate.

Molecular Properties

Compound Name	(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate
PubChem CID	18730251
Molecular Formula	C31H44O6
Molecular Weight	512.69 g/mol
Exact Mass	512.31
IUPAC Name	(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate
SMILES	CC(=O)C1CC2CC1C(CC1C(=O)OC(=O)C1CCC(C)C(=O)OC1(C)CC3CC1C1CCCC31)C2C
InChI	InChI=1S/C31H44O6/c1-15(28(33)37-31(4)14-19-12-27(31)21-7-5-6-20(19)21)8-9-22-26(30(35)36-29(22)34)13-23-16(2)18-10-24(17(3)32)25(23)11-18/h15-16,18-27H,5-14H2,1-4H3
InChIKey	AUYCTNZZBINZLR-UHFFFAOYSA-N
XLogP	5.36
TPSA	86.74 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?

The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate (CID 18730251) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)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-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?

The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate is CC(=O)C1CC2CC1C(CC1C(=O)OC(=O)C1CCC(C)C(=O)OC1(C)CC3CC1C1CCCC31)C2C.

What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?

The InChIKey is AUYCTNZZBINZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-15(28(33)37-31(4)14-19-12-27(31)21-7-5-6-20(19)21)8-9-22-26(30(35)36-29(22)34)13-23-16(2)18-10-24(17(3)32)25(23)11-18/h15-16,18-27H,5-14H2,1-4H3.

What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate?

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate has a molecular weight of 512.69 g/mol, XLogP of 5.36, 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-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate is sourced from PubChem (CID 18730251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).