[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate

C49H84O8 — CID 159537355

IUPAC[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate
SMILESC.C.C.C.CCC(C)C(=O)OC(C1CCCCC1)(C1CCCCC1)C1C2CC3OC(=O)C1C3C2.CCC(C)C(=O)OC1(C2C3CC4OC(=O)C2C4C3)CCCCC1
InChIInChI=1S/C26H40O4.C19H28O4.4CH4/c1-3-16(2)24(27)30-26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)23-17-14-20-21(15-17)29-25(28)22(20)23;1-3-11(2)17(20)23-19(7-5-4-6-8-19)16-12-9-13-14(10-12)22-18(21)15(13)16;;;;/h16-23H,3-15H2,1-2H3;11-16H,3-10H2,1-2H3;4*1H4
InChIKeyMDTKBLZHGNOXBX-UHFFFAOYSA-N
MW801.20 g/mol
LogP11.69
Rot. Bonds10

About [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate

[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate (PubChem CID 159537355) has the molecular formula C49H84O8 and a molecular weight of 801.20 g/mol. Its IUPAC name is [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate
PubChem CID159537355
Molecular FormulaC49H84O8
Molecular Weight801.20 g/mol
Exact Mass800.62
IUPAC Name[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate
SMILESC.C.C.C.CCC(C)C(=O)OC(C1CCCCC1)(C1CCCCC1)C1C2CC3OC(=O)C1C3C2.CCC(C)C(=O)OC1(C2C3CC4OC(=O)C2C4C3)CCCCC1
InChIInChI=1S/C26H40O4.C19H28O4.4CH4/c1-3-16(2)24(27)30-26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)23-17-14-20-21(15-17)29-25(28)22(20)23;1-3-11(2)17(20)23-19(7-5-4-6-8-19)16-12-9-13-14(10-12)22-18(21)15(13)16;;;;/h16-23H,3-15H2,1-2H3;11-16H,3-10H2,1-2H3;4*1H4
InChIKeyMDTKBLZHGNOXBX-UHFFFAOYSA-N
XLogP11.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.20
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate with MolForge

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Related Compounds

[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
CID 23569071
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
CID 23569065
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
CID 23569060
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 165074525
(3-oxo-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-4-yl)methyl 2-methylbutanoate
CID 59711391
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
CID 163568957
[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 121423046
bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(1-cyclopentylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate);tris((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 159532696

Frequently Asked Questions

What is the IUPAC name of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate?
The IUPAC name of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate (CID 159537355) is [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate is C.C.C.C.CCC(C)C(=O)OC(C1CCCCC1)(C1CCCCC1)C1C2CC3OC(=O)C1C3C2.CCC(C)C(=O)OC1(C2C3CC4OC(=O)C2C4C3)CCCCC1.
What is the InChIKey of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate?
The InChIKey is MDTKBLZHGNOXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4.C19H28O4.4CH4/c1-3-16(2)24(27)30-26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)23-17-14-20-21(15-17)29-25(28)22(20)23;1-3-11(2)17(20)23-19(7-5-4-6-8-19)16-12-9-13-14(10-12)22-18(21)15(13)16;;;;/h16-23H,3-15H2,1-2H3;11-16H,3-10H2,1-2H3;4*1H4.
What are the key properties of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate?
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate has a molecular weight of 801.20 g/mol, XLogP of 11.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 159537355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).