(3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one

C16H22O4 — CID 101340023

IUPAC(3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one
SMILESCOc1ccc(OCC[C@H]2OC(=O)[C@H](C)C[C@@H]2C)cc1
InChIInChI=1S/C16H22O4/c1-11-10-12(2)16(17)20-15(11)8-9-19-14-6-4-13(18-3)5-7-14/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12+,15+/m0/s1
InChIKeyUCLPWTMNANKMRT-YWPYICTPSA-N
MW278.35 g/mol
LogP3.05
Rot. Bonds5

About (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one

(3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one (PubChem CID 101340023) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one
PubChem CID101340023
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one
SMILESCOc1ccc(OCC[C@H]2OC(=O)[C@H](C)C[C@@H]2C)cc1
InChIInChI=1S/C16H22O4/c1-11-10-12(2)16(17)20-15(11)8-9-19-14-6-4-13(18-3)5-7-14/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12+,15+/m0/s1
InChIKeyUCLPWTMNANKMRT-YWPYICTPSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one (CID 101340023) is (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one is COc1ccc(OCC[C@H]2OC(=O)[C@H](C)C[C@@H]2C)cc1.
What is the InChIKey of (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one?
The InChIKey is UCLPWTMNANKMRT-YWPYICTPSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-10-12(2)16(17)20-15(11)8-9-19-14-6-4-13(18-3)5-7-14/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12+,15+/m0/s1.
What are the key properties of (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one?
(3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one has a molecular weight of 278.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-6-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 101340023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).