tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane

About tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane

tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane (PubChem CID 160773470) has the molecular formula C37H72O7 and a molecular weight of 628.98 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane.

Molecular Properties

Compound Name	tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane
PubChem CID	160773470
Molecular Formula	C37H72O7
Molecular Weight	628.98 g/mol
Exact Mass	628.53
IUPAC Name	tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane
SMILES	C.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C
InChI	InChI=1S/C29H40O7.8CH4/c1-12-16(18-10-17(12)24-20(18)11-34-27(24)32)9-19(26(31)36-29(3,4)5)22-14-6-7-15(8-14)23(22)21-13(2)25(30)35-28(21)33;;;;;;;;/h12-24H,6-11H2,1-5H3;8*1H4
InChIKey	RZQATWUKPGTSHG-UHFFFAOYSA-N
XLogP	9.11
TPSA	95.97 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.98
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane?

The IUPAC name of tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane (CID 160773470) is tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane.

What is the SMILES notation for tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane?

The canonical SMILES for tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane is C.C.C.C.C.C.C.C.CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane?

The InChIKey is RZQATWUKPGTSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O7.8CH4/c1-12-16(18-10-17(12)24-20(18)11-34-27(24)32)9-19(26(31)36-29(3,4)5)22-14-6-7-15(8-14)23(22)21-13(2)25(30)35-28(21)33;;;;;;;;/h12-24H,6-11H2,1-5H3;8*1H4.

What are the key properties of tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane?

tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane has a molecular weight of 628.98 g/mol, XLogP of 9.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate;methane is sourced from PubChem (CID 160773470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).