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

C22H38O4 — CID 11383005

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H38O4/c1-13(2)17-9-7-15(5)11-19(17)25-21(23)22(24)26-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyZQJMKLXHLODZMT-XRNRSJMDSA-N
MW366.54 g/mol
LogP4.99
Rot. Bonds4

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

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate (PubChem CID 11383005) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate
PubChem CID11383005
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H38O4/c1-13(2)17-9-7-15(5)11-19(17)25-21(23)22(24)26-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyZQJMKLXHLODZMT-XRNRSJMDSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate (CID 11383005) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate?
The InChIKey is ZQJMKLXHLODZMT-XRNRSJMDSA-N. The full InChI is InChI=1S/C22H38O4/c1-13(2)17-9-7-15(5)11-19(17)25-21(23)22(24)26-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate?
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate has a molecular weight of 366.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] oxalate is sourced from PubChem (CID 11383005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).