1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone

C26H24O4 — CID 23872055

IUPAC1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H]2C=C[C@H](Oc3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)cc1
InChIInChI=1S/C26H24O4/c1-18(28)19-7-9-22(10-8-19)24-15-16-25(26(17-27)30-24)29-23-13-11-21(12-14-23)20-5-3-2-4-6-20/h2-16,24-27H,17H2,1H3/t24-,25-,26+/m0/s1
InChIKeyRHEUMQFNOLHRJN-KKUQBAQOSA-N
MW400.47 g/mol
LogP4.99
Rot. Bonds6

About 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone

1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone (PubChem CID 23872055) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone
PubChem CID23872055
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H]2C=C[C@H](Oc3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)cc1
InChIInChI=1S/C26H24O4/c1-18(28)19-7-9-22(10-8-19)24-15-16-25(26(17-27)30-24)29-23-13-11-21(12-14-23)20-5-3-2-4-6-20/h2-16,24-27H,17H2,1H3/t24-,25-,26+/m0/s1
InChIKeyRHEUMQFNOLHRJN-KKUQBAQOSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone (CID 23872055) is 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone is CC(=O)c1ccc([C@@H]2C=C[C@H](Oc3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)cc1.
What is the InChIKey of 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone?
The InChIKey is RHEUMQFNOLHRJN-KKUQBAQOSA-N. The full InChI is InChI=1S/C26H24O4/c1-18(28)19-7-9-22(10-8-19)24-15-16-25(26(17-27)30-24)29-23-13-11-21(12-14-23)20-5-3-2-4-6-20/h2-16,24-27H,17H2,1H3/t24-,25-,26+/m0/s1.
What are the key properties of 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone?
1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone has a molecular weight of 400.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3S,6S)-2-(hydroxymethyl)-3-(4-phenylphenoxy)-3,6-dihydro-2H-pyran-6-yl]phenyl]ethanone is sourced from PubChem (CID 23872055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).