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

C21H38O3 — CID 56844037

IUPACbis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C21H38O3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyQFEHNMKROHXPFO-GTYQWKCWSA-N
MW338.53 g/mol
LogP6.06
Rot. Bonds4

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

bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 56844037) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Namebis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID56844037
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namebis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C21H38O3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyQFEHNMKROHXPFO-GTYQWKCWSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 56844037) is bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is QFEHNMKROHXPFO-GTYQWKCWSA-N. The full InChI is InChI=1S/C21H38O3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 338.53 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 56844037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).