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

C12H22O3 — CID 59914880

IUPACmethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCOC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H22O3/c1-8(2)10-6-5-9(3)7-11(10)15-12(13)14-4/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyYHZGMJLDTZUHNP-OUAUKWLOSA-N
MW214.30 g/mol
LogP3.23
Rot. Bonds2

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

methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 59914880) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID59914880
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCOC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H22O3/c1-8(2)10-6-5-9(3)7-11(10)15-12(13)14-4/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyYHZGMJLDTZUHNP-OUAUKWLOSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 59914880) is methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is COC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is YHZGMJLDTZUHNP-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)10-6-5-9(3)7-11(10)15-12(13)14-4/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 214.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 59914880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).