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

C26H34O3 — CID 118175464

IUPAC(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
SMILESC=C(C)C[C@@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H34O3/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/h6-15,20,23-26H,2,5,16-18H2,1,3-4H3/t20?,23-,24+,25+,26+/m1/s1
InChIKeyWYCOCQFUNHIGNP-DGEOFYIOSA-N
MW394.56 g/mol
LogP5.94
Rot. Bonds9

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

(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane (PubChem CID 118175464) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
PubChem CID118175464
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
SMILESC=C(C)C[C@@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H34O3/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/h6-15,20,23-26H,2,5,16-18H2,1,3-4H3/t20?,23-,24+,25+,26+/m1/s1
InChIKeyWYCOCQFUNHIGNP-DGEOFYIOSA-N
XLogP5.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(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,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 58133515
(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 165103562
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane (CID 118175464) is (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane is C=C(C)C[C@@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane?
The InChIKey is WYCOCQFUNHIGNP-DGEOFYIOSA-N. The full InChI is InChI=1S/C26H34O3/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/h6-15,20,23-26H,2,5,16-18H2,1,3-4H3/t20?,23-,24+,25+,26+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane?
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane has a molecular weight of 394.56 g/mol, XLogP of 5.94, 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-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 118175464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).