(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate

C21H32O2 — CID 23518161

IUPAC(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate
SMILESCC1C2CC(OC(=O)C3(C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C21H32O2/c1-11-12(2)18-9-15(11)10-19(18)23-20(22)21(3)16-5-13-4-14(7-16)8-17(21)6-13/h11-19H,4-10H2,1-3H3
InChIKeyKNMLYTPHSCKHIP-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.67
Rot. Bonds2

About (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate (PubChem CID 23518161) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate.

Molecular Properties

Compound Name(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate
PubChem CID23518161
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate
SMILESCC1C2CC(OC(=O)C3(C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C21H32O2/c1-11-12(2)18-9-15(11)10-19(18)23-20(22)21(3)16-5-13-4-14(7-16)8-17(21)6-13/h11-19H,4-10H2,1-3H3
InChIKeyKNMLYTPHSCKHIP-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 126726910
methyl 2-(2-methyl-2-adamantyl)prop-2-enoate
CID 141134694
5-ethynoxy-2,3-dimethylbicyclo[2.2.1]heptane
CID 122683103
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
CID 11034444
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 90329145
(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159326494
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane
CID 161281823
(2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 70888765
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate?
The IUPAC name of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate (CID 23518161) is (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate.
What is the SMILES notation for (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate?
The canonical SMILES for (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate is CC1C2CC(OC(=O)C3(C)C4CC5CC(C4)CC3C5)C(C2)C1C.
What is the InChIKey of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate?
The InChIKey is KNMLYTPHSCKHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-11-12(2)18-9-15(11)10-19(18)23-20(22)21(3)16-5-13-4-14(7-16)8-17(21)6-13/h11-19H,4-10H2,1-3H3.
What are the key properties of (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate?
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate is sourced from PubChem (CID 23518161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).