[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate

C21H34O2 — CID 11782134

IUPAC[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H34O2/c1-12(2)18-5-4-13(3)6-19(18)23-21(22)20-16-8-14-7-15(10-16)11-17(20)9-14/h12-20H,4-11H2,1-3H3/t13-,14?,15?,16?,17?,18-,19+,20?/m1/s1
InChIKeyDYVSERYVZWCELX-YOGICOQOSA-N
MW318.50 g/mol
LogP5.06
Rot. Bonds3

About [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate (PubChem CID 11782134) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
PubChem CID11782134
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H34O2/c1-12(2)18-5-4-13(3)6-19(18)23-21(22)20-16-8-14-7-15(10-16)11-17(20)9-14/h12-20H,4-11H2,1-3H3/t13-,14?,15?,16?,17?,18-,19+,20?/m1/s1
InChIKeyDYVSERYVZWCELX-YOGICOQOSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate with MolForge

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Related Compounds

cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
(1S,2S,3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100981332
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate?
The IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate (CID 11782134) is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate?
The InChIKey is DYVSERYVZWCELX-YOGICOQOSA-N. The full InChI is InChI=1S/C21H34O2/c1-12(2)18-5-4-13(3)6-19(18)23-21(22)20-16-8-14-7-15(10-16)11-17(20)9-14/h12-20H,4-11H2,1-3H3/t13-,14?,15?,16?,17?,18-,19+,20?/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate?
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate has a molecular weight of 318.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate is sourced from PubChem (CID 11782134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).