4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

C15H24O3 — CID 155528387

IUPAC4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC1=CC(OC2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14-8-11(4)15(16)18-14/h8-10,12-14H,5-7H2,1-4H3/t10-,12+,13?,14?/m1/s1
InChIKeyLXCATODYSLMRIA-IKMSWONJSA-N
MW252.35 g/mol
LogP3.29
Rot. Bonds3

About 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 155528387) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID155528387
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC1=CC(OC2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14-8-11(4)15(16)18-14/h8-10,12-14H,5-7H2,1-4H3/t10-,12+,13?,14?/m1/s1
InChIKeyLXCATODYSLMRIA-IKMSWONJSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The IUPAC name of 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 155528387) is 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.
What is the SMILES notation for 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The canonical SMILES for 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC1=CC(OC2C[C@H](C)CC[C@H]2C(C)C)OC1=O.
What is the InChIKey of 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is LXCATODYSLMRIA-IKMSWONJSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14-8-11(4)15(16)18-14/h8-10,12-14H,5-7H2,1-4H3/t10-,12+,13?,14?/m1/s1.
What are the key properties of 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 252.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 155528387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).