3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one

C28H26O4 — CID 135078072

IUPAC3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)C1CC(OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C28H26O4/c29-25(17-16-22-10-4-1-5-11-22)26-18-27(31-20-24-14-8-3-9-15-24)28(32-26)21-30-19-23-12-6-2-7-13-23/h1-15,26-28H,18-21H2
InChIKeyGTJIUFVKQSRANV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.57
Rot. Bonds8

About 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one

3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one (PubChem CID 135078072) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
PubChem CID135078072
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)C1CC(OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C28H26O4/c29-25(17-16-22-10-4-1-5-11-22)26-18-27(31-20-24-14-8-3-9-15-24)28(32-26)21-30-19-23-12-6-2-7-13-23/h1-15,26-28H,18-21H2
InChIKeyGTJIUFVKQSRANV-UHFFFAOYSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.57
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,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
(2R,3S,5R)-5-ethynyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11484097
(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 15059956
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
triphenyl-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]phosphanium
CID 11828410
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(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 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one?
The IUPAC name of 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one (CID 135078072) is 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1)C1CC(OCc2ccccc2)C(COCc2ccccc2)O1.
What is the InChIKey of 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one?
The InChIKey is GTJIUFVKQSRANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c29-25(17-16-22-10-4-1-5-11-22)26-18-27(31-20-24-14-8-3-9-15-24)28(32-26)21-30-19-23-12-6-2-7-13-23/h1-15,26-28H,18-21H2.
What are the key properties of 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one?
3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one has a molecular weight of 426.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 135078072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).