(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C35H34O4 — CID 170424383

IUPAC(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESC(#CC1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H34O4/c1-5-13-28(14-6-1)21-22-32-26-37-33(27-36-23-29-15-7-2-8-16-29)35(39-25-31-19-11-4-12-20-31)34(32)38-24-30-17-9-3-10-18-30/h1-20,32-35H,23-27H2/t32?,33-,34-,35+/m1/s1
InChIKeyOJHITXVYCZJDTC-USIWSXFOSA-N
MW518.65 g/mol
LogP6.44
Rot. Bonds10

About (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 170424383) has the molecular formula C35H34O4 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID170424383
Molecular FormulaC35H34O4
Molecular Weight518.65 g/mol
Exact Mass518.25
IUPAC Name(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESC(#CC1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H34O4/c1-5-13-28(14-6-1)21-22-32-26-37-33(27-36-23-29-15-7-2-8-16-29)35(39-25-31-19-11-4-12-20-31)34(32)38-24-30-17-9-3-10-18-30/h1-20,32-35H,23-27H2/t32?,33-,34-,35+/m1/s1
InChIKeyOJHITXVYCZJDTC-USIWSXFOSA-N
XLogP6.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(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
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 170424383) is (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is C(#CC1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is OJHITXVYCZJDTC-USIWSXFOSA-N. The full InChI is InChI=1S/C35H34O4/c1-5-13-28(14-6-1)21-22-32-26-37-33(27-36-23-29-15-7-2-8-16-29)35(39-25-31-19-11-4-12-20-31)34(32)38-24-30-17-9-3-10-18-30/h1-20,32-35H,23-27H2/t32?,33-,34-,35+/m1/s1.
What are the key properties of (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 518.65 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 170424383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).