(3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol

C22H22O4 — CID 101422406

IUPAC(3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol
SMILESCOc1ccc(CO[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1
InChIInChI=1S/C22H22O4/c1-24-19-13-11-18(12-14-19)15-26-22-20(23)16-25-21(22)10-6-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-14,20-23H,15-16H2,1H3/b10-6+/t20-,21-,22-/m1/s1
InChIKeyMCHZNOYVQBHWGK-URDCNTCWSA-N
MW350.41 g/mol
LogP2.95
Rot. Bonds5

About (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol

(3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol (PubChem CID 101422406) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol
PubChem CID101422406
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol
SMILESCOc1ccc(CO[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1
InChIInChI=1S/C22H22O4/c1-24-19-13-11-18(12-14-19)15-26-22-20(23)16-25-21(22)10-6-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-14,20-23H,15-16H2,1H3/b10-6+/t20-,21-,22-/m1/s1
InChIKeyMCHZNOYVQBHWGK-URDCNTCWSA-N
XLogP2.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol?
The IUPAC name of (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol (CID 101422406) is (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol is COc1ccc(CO[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1.
What is the InChIKey of (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol?
The InChIKey is MCHZNOYVQBHWGK-URDCNTCWSA-N. The full InChI is InChI=1S/C22H22O4/c1-24-19-13-11-18(12-14-19)15-26-22-20(23)16-25-21(22)10-6-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-14,20-23H,15-16H2,1H3/b10-6+/t20-,21-,22-/m1/s1.
What are the key properties of (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol?
(3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol has a molecular weight of 350.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-[(E)-4-phenylbut-1-en-3-ynyl]oxolan-3-ol is sourced from PubChem (CID 101422406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).