(2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane

C25H24O3S — CID 101237260

IUPAC(2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane
SMILESC(#C[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1)c1cccs1
InChIInChI=1S/C25H24O3S/c1-3-8-20(9-4-1)17-26-19-25-24(27-18-21-10-5-2-6-11-21)16-22(28-25)13-14-23-12-7-15-29-23/h1-12,15,22,24-25H,16-19H2/t22-,24-,25+/m0/s1
InChIKeyVNOZGQDRLZAPJZ-ZKMPZPQNSA-N
MW404.53 g/mol
LogP5.06
Rot. Bonds7

About (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane

(2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane (PubChem CID 101237260) has the molecular formula C25H24O3S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane.

Molecular Properties

Compound Name(2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane
PubChem CID101237260
Molecular FormulaC25H24O3S
Molecular Weight404.53 g/mol
Exact Mass404.14
IUPAC Name(2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane
SMILESC(#C[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1)c1cccs1
InChIInChI=1S/C25H24O3S/c1-3-8-20(9-4-1)17-26-19-25-24(27-18-21-10-5-2-6-11-21)16-22(28-25)13-14-23-12-7-15-29-23/h1-12,15,22,24-25H,16-19H2/t22-,24-,25+/m0/s1
InChIKeyVNOZGQDRLZAPJZ-ZKMPZPQNSA-N
XLogP5.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.06
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,3S,5R)-5-ethynyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11484097
(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
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 15059956
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
CID 135078072
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol
CID 134922663
(1S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
CID 15318553
(2R,3S,4R,5R,6R)-2-(2-iodoethynyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 12020019

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane?
The IUPAC name of (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane (CID 101237260) is (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane.
What is the SMILES notation for (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane?
The canonical SMILES for (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane is C(#C[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1)c1cccs1.
What is the InChIKey of (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane?
The InChIKey is VNOZGQDRLZAPJZ-ZKMPZPQNSA-N. The full InChI is InChI=1S/C25H24O3S/c1-3-8-20(9-4-1)17-26-19-25-24(27-18-21-10-5-2-6-11-21)16-22(28-25)13-14-23-12-7-15-29-23/h1-12,15,22,24-25H,16-19H2/t22-,24-,25+/m0/s1.
What are the key properties of (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane?
(2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane has a molecular weight of 404.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-5-(2-thiophen-2-ylethynyl)oxolane is sourced from PubChem (CID 101237260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).