(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane

C36H36O4 — CID 10984295

IUPAC(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane
SMILESC(#C[C@@H]1O[C@H](CCOCc2ccccc2)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C36H36O4/c1-5-13-29(14-6-1)21-22-34-36(39-28-32-19-11-4-12-20-32)35(38-27-31-17-9-3-10-18-31)25-33(40-34)23-24-37-26-30-15-7-2-8-16-30/h1-20,33-36H,23-28H2/t33-,34+,35+,36+/m1/s1
InChIKeyAUQUSEAQITZIRN-WISKXVKBSA-N
MW532.68 g/mol
LogP6.97
Rot. Bonds11

About (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane

(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane (PubChem CID 10984295) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane
PubChem CID10984295
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane
SMILESC(#C[C@@H]1O[C@H](CCOCc2ccccc2)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C36H36O4/c1-5-13-29(14-6-1)21-22-34-36(39-28-32-19-11-4-12-20-32)35(38-27-31-17-9-3-10-18-31)25-33(40-34)23-24-37-26-30-15-7-2-8-16-30/h1-20,33-36H,23-28H2/t33-,34+,35+,36+/m1/s1
InChIKeyAUQUSEAQITZIRN-WISKXVKBSA-N
XLogP6.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-2-[2-[3,5-bis[2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101066445
(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 170424383
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694
(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine
CID 138970902
(2R,4R,6R)-2-(iodomethyl)-4-(methoxymethoxy)-6-(2-phenylmethoxyethyl)oxane
CID 50915847
2-[(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl-trimethylsilane
CID 67584239
2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
CID 134570612
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5R,6R)-2-(2-iodoethynyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 12020019
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
CID 135078072

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane?
The IUPAC name of (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane (CID 10984295) is (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane.
What is the SMILES notation for (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane?
The canonical SMILES for (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane is C(#C[C@@H]1O[C@H](CCOCc2ccccc2)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane?
The InChIKey is AUQUSEAQITZIRN-WISKXVKBSA-N. The full InChI is InChI=1S/C36H36O4/c1-5-13-29(14-6-1)21-22-34-36(39-28-32-19-11-4-12-20-32)35(38-27-31-17-9-3-10-18-31)25-33(40-34)23-24-37-26-30-15-7-2-8-16-30/h1-20,33-36H,23-28H2/t33-,34+,35+,36+/m1/s1.
What are the key properties of (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane?
(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane has a molecular weight of 532.68 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane is sourced from PubChem (CID 10984295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).