3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)

C78H132O7 — CID 158592566

IUPAC3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)
SMILESCC1C(=O)OC(=O)C1C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.CCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC)C3C.CCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC)C3C
InChIInChI=1S/2C18H30O2.2C18H32.C6H8O3/c2*1-6-7-12-8-10(2)15-13-9-14(16(12)15)18(4,11(13)3)17(19)20-5;2*1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4;1-3-4(2)6(8)9-5(3)7/h2*10-16H,6-9H2,1-5H3;2*11-16H,7-10H2,1-6H3;3-4H,1-2H3
InChIKeyHUPUMLJOTOAIMA-UHFFFAOYSA-N
MW1181.91 g/mol
LogP19.38
Rot. Bonds10

About 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)

3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane) (PubChem CID 158592566) has the molecular formula C78H132O7 and a molecular weight of 1181.91 g/mol. Its IUPAC name is 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Name3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)
PubChem CID158592566
Molecular FormulaC78H132O7
Molecular Weight1181.91 g/mol
Exact Mass1181.00
IUPAC Name3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)
SMILESCC1C(=O)OC(=O)C1C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.CCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC)C3C.CCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC)C3C
InChIInChI=1S/2C18H30O2.2C18H32.C6H8O3/c2*1-6-7-12-8-10(2)15-13-9-14(16(12)15)18(4,11(13)3)17(19)20-5;2*1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4;1-3-4(2)6(8)9-5(3)7/h2*10-16H,6-9H2,1-5H3;2*11-16H,7-10H2,1-6H3;3-4H,1-2H3
InChIKeyHUPUMLJOTOAIMA-UHFFFAOYSA-N
XLogP19.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.91
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane) with MolForge

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Related Compounds

methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate;9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
CID 159286573
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
CID 159252719
3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid
CID 20622006
8-ethyl-3-methyl-5-propyltricyclo[5.2.1.02,6]decane;methyl 1,4-dimethyl-2-propylcyclopentane-1-carboxylate
CID 158067774
(3,8-dimethyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methanol
CID 20661456
2,6-dimethyl-4-propylbicyclo[3.1.0]hexane
CID 123147574
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
CID 158182457
methyl 2-oxo-5-propyloxolane-3-carboxylate
CID 23093354
3,4-dimethyloxolane-2,5-dione;3-ethyl-3-methyloxolane-2,5-dione
CID 158754537
2-methyl-6-propylbicyclo[2.2.0]hexane
CID 123694094

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)?
The IUPAC name of 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane) (CID 158592566) is 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane).
What is the SMILES notation for 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)?
The canonical SMILES for 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane) is CC1C(=O)OC(=O)C1C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.CCCC1CC(C)C2C1C1CC2C(C)(C)C1(C)C.CCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC)C3C.CCCC1CC(C)C2C3CC(C12)C(C)(C(=O)OC)C3C.
What is the InChIKey of 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)?
The InChIKey is HUPUMLJOTOAIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O2.2C18H32.C6H8O3/c2*1-6-7-12-8-10(2)15-13-9-14(16(12)15)18(4,11(13)3)17(19)20-5;2*1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4;1-3-4(2)6(8)9-5(3)7/h2*10-16H,6-9H2,1-5H3;2*11-16H,7-10H2,1-6H3;3-4H,1-2H3.
What are the key properties of 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane)?
3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane) has a molecular weight of 1181.91 g/mol, XLogP of 19.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxolane-2,5-dione;bis(methyl 3,8,9-trimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate);bis(3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 158592566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).