(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid

C16H22O4 — CID 174153806

IUPAC(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
SMILESCC[C@H]1OC[C@@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C16H22O4/c1-3-14-11(2)15(13(10-19-14)16(17)18)20-9-12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3,(H,17,18)/t11-,13+,14+,15-/m0/s1
InChIKeyIRAXFMCDGBNBJM-MYPMTAMASA-N
MW278.35 g/mol
LogP2.72
Rot. Bonds5

About (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid

(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid (PubChem CID 174153806) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
PubChem CID174153806
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
SMILESCC[C@H]1OC[C@@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C16H22O4/c1-3-14-11(2)15(13(10-19-14)16(17)18)20-9-12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3,(H,17,18)/t11-,13+,14+,15-/m0/s1
InChIKeyIRAXFMCDGBNBJM-MYPMTAMASA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
CID 90441578
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide
CID 159484392
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
CID 70592950

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid?
The IUPAC name of (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid (CID 174153806) is (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid.
What is the SMILES notation for (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid is CC[C@H]1OC[C@@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid?
The InChIKey is IRAXFMCDGBNBJM-MYPMTAMASA-N. The full InChI is InChI=1S/C16H22O4/c1-3-14-11(2)15(13(10-19-14)16(17)18)20-9-12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3,(H,17,18)/t11-,13+,14+,15-/m0/s1.
What are the key properties of (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid?
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid is sourced from PubChem (CID 174153806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).