(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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Related Compounds

(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
CID 102072898
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777
[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
CID 177413376
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(3R)-3-[(4-methoxyphenyl)methoxymethyl]pyrrolidine
CID 86321821
3-(4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]oxolan-2-one
CID 70234379
cis-(2R,3R)-2-[(1E,8E)-deca-1,8-dienyl]-3-[(4-methoxyphenyl)methoxymethyl]cyclopentan-1-one
CID 11773109
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
(2R)-2-[(4-methoxyphenyl)methoxymethyl]-1-methylpyrrolidine
CID 143472093

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).