(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one

C21H24O5 — CID 134918174

IUPAC(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
SMILESCOc1ccc(COC[C@@H]2CCOC(=O)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24O5/c1-23-18-7-3-15(4-8-18)13-25-14-17-11-12-26-21(22)20(17)16-5-9-19(24-2)10-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m0/s1
InChIKeyPLTXKLFDGSFNLC-PXNSSMCTSA-N
MW356.42 g/mol
LogP3.57
Rot. Bonds7

About (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one

(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one (PubChem CID 134918174) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
PubChem CID134918174
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
SMILESCOc1ccc(COC[C@@H]2CCOC(=O)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24O5/c1-23-18-7-3-15(4-8-18)13-25-14-17-11-12-26-21(22)20(17)16-5-9-19(24-2)10-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m0/s1
InChIKeyPLTXKLFDGSFNLC-PXNSSMCTSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one?
The IUPAC name of (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one (CID 134918174) is (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one.
What is the SMILES notation for (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one?
The canonical SMILES for (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one is COc1ccc(COC[C@@H]2CCOC(=O)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one?
The InChIKey is PLTXKLFDGSFNLC-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H24O5/c1-23-18-7-3-15(4-8-18)13-25-14-17-11-12-26-21(22)20(17)16-5-9-19(24-2)10-6-16/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one?
(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one has a molecular weight of 356.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one is sourced from PubChem (CID 134918174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).