(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C36H36O5 — CID 126704170

IUPAC(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC#CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H36O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h1,3-22,32-36H,23-27H2/t32?,33-,34-,35-,36-/m1/s1
InChIKeyODYZSGODFGXEDP-NTHYMDNCSA-N
MW548.68 g/mol
LogP6.36
Rot. Bonds13

About (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 126704170) has the molecular formula C36H36O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID126704170
Molecular FormulaC36H36O5
Molecular Weight548.68 g/mol
Exact Mass548.26
IUPAC Name(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC#CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H36O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h1,3-22,32-36H,23-27H2/t32?,33-,34-,35-,36-/m1/s1
InChIKeyODYZSGODFGXEDP-NTHYMDNCSA-N
XLogP6.36
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(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-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
CID 134570612
(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,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 126704170) is (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C#CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is ODYZSGODFGXEDP-NTHYMDNCSA-N. The full InChI is InChI=1S/C36H36O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h1,3-22,32-36H,23-27H2/t32?,33-,34-,35-,36-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 548.68 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 126704170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).