(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane

C26H36O3 — CID 118175463

IUPAC(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@@H](CC(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C26H36O3/c1-5-23-20(4)25(27-17-21-12-8-6-9-13-21)26(24(29-23)16-19(2)3)28-18-22-14-10-7-11-15-22/h6-15,19-20,23-26H,5,16-18H2,1-4H3/t20?,23-,24+,25+,26+/m1/s1
InChIKeyYQGGZRSXNICYRE-DGEOFYIOSA-N
MW396.57 g/mol
LogP6.02
Rot. Bonds9

About (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane

(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane (PubChem CID 118175463) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
PubChem CID118175463
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@@H](CC(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C26H36O3/c1-5-23-20(4)25(27-17-21-12-8-6-9-13-21)26(24(29-23)16-19(2)3)28-18-22-14-10-7-11-15-22/h6-15,19-20,23-26H,5,16-18H2,1-4H3/t20?,23-,24+,25+,26+/m1/s1
InChIKeyYQGGZRSXNICYRE-DGEOFYIOSA-N
XLogP6.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 58133515
[(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
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 165103562
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
CID 70592950

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane (CID 118175463) is (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane is CC[C@H]1O[C@@H](CC(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane?
The InChIKey is YQGGZRSXNICYRE-DGEOFYIOSA-N. The full InChI is InChI=1S/C26H36O3/c1-5-23-20(4)25(27-17-21-12-8-6-9-13-21)26(24(29-23)16-19(2)3)28-18-22-14-10-7-11-15-22/h6-15,19-20,23-26H,5,16-18H2,1-4H3/t20?,23-,24+,25+,26+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane?
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane has a molecular weight of 396.57 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 118175463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).