(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one

C14H19NO3 — CID 13329277

IUPAC(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one
SMILESCc1cccc(N2C[C@@H](C)OC(=O)O[C@H](C)C2)c1
InChIInChI=1S/C14H19NO3/c1-10-5-4-6-13(7-10)15-8-11(2)17-14(16)18-12(3)9-15/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyCPIXFCHNLJZVJL-VXGBXAGGSA-N
MW249.31 g/mol
LogP2.75
Rot. Bonds1

About (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one

(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one (PubChem CID 13329277) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one.

Molecular Properties

Compound Name(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one
PubChem CID13329277
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one
SMILESCc1cccc(N2C[C@@H](C)OC(=O)O[C@H](C)C2)c1
InChIInChI=1S/C14H19NO3/c1-10-5-4-6-13(7-10)15-8-11(2)17-14(16)18-12(3)9-15/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyCPIXFCHNLJZVJL-VXGBXAGGSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one?
The IUPAC name of (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one (CID 13329277) is (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one.
What is the SMILES notation for (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one?
The canonical SMILES for (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one is Cc1cccc(N2C[C@@H](C)OC(=O)O[C@H](C)C2)c1.
What is the InChIKey of (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one?
The InChIKey is CPIXFCHNLJZVJL-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-4-6-13(7-10)15-8-11(2)17-14(16)18-12(3)9-15/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one?
(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one is sourced from PubChem (CID 13329277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).