trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate

C20H36O2 — CID 124527978

IUPACtrans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(C)CC[C@H](C)C1(C)C
InChIInChI=1S/C20H36O2/c1-13(2)16-9-8-14(3)12-17(16)22-18(21)20(7)11-10-15(4)19(20,5)6/h13-17H,8-12H2,1-7H3/t14-,15+,16-,17-,20-/m1/s1
InChIKeyKUIUAKXGBZCXLV-QRXRQMIZSA-N
MW308.51 g/mol
LogP5.45
Rot. Bonds3

About trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate

trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate (PubChem CID 124527978) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
PubChem CID124527978
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nametrans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(C)CC[C@H](C)C1(C)C
InChIInChI=1S/C20H36O2/c1-13(2)16-9-8-14(3)12-17(16)22-18(21)20(7)11-10-15(4)19(20,5)6/h13-17H,8-12H2,1-7H3/t14-,15+,16-,17-,20-/m1/s1
InChIKeyKUIUAKXGBZCXLV-QRXRQMIZSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433854
[(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
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
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-3-methylcyclohexane-1-carboxylate
CID 63542015
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate?
The IUPAC name of trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate (CID 124527978) is trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(C)CC[C@H](C)C1(C)C.
What is the InChIKey of trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate?
The InChIKey is KUIUAKXGBZCXLV-QRXRQMIZSA-N. The full InChI is InChI=1S/C20H36O2/c1-13(2)16-9-8-14(3)12-17(16)22-18(21)20(7)11-10-15(4)19(20,5)6/h13-17H,8-12H2,1-7H3/t14-,15+,16-,17-,20-/m1/s1.
What are the key properties of trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate?
trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate has a molecular weight of 308.51 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate is sourced from PubChem (CID 124527978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).