(2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane

C25H25O2P — CID 101097556

IUPAC(2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane
SMILESO=P(c1ccccc1)(c1ccccc1)[C@@H]1O[C@]12CCCC[C@H]2c1ccccc1
InChIInChI=1S/C25H25O2P/c26-28(21-14-6-2-7-15-21,22-16-8-3-9-17-22)24-25(27-24)19-11-10-18-23(25)20-12-4-1-5-13-20/h1-9,12-17,23-24H,10-11,18-19H2/t23-,24-,25-/m0/s1
InChIKeyYHKONYSEXGNOFW-SDHOMARFSA-N
MW388.45 g/mol
LogP5.45
Rot. Bonds4

About (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane

(2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane (PubChem CID 101097556) has the molecular formula C25H25O2P and a molecular weight of 388.45 g/mol. Its IUPAC name is (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane
PubChem CID101097556
Molecular FormulaC25H25O2P
Molecular Weight388.45 g/mol
Exact Mass388.16
IUPAC Name(2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane
SMILESO=P(c1ccccc1)(c1ccccc1)[C@@H]1O[C@]12CCCC[C@H]2c1ccccc1
InChIInChI=1S/C25H25O2P/c26-28(21-14-6-2-7-15-21,22-16-8-3-9-17-22)24-25(27-24)19-11-10-18-23(25)20-12-4-1-5-13-20/h1-9,12-17,23-24H,10-11,18-19H2/t23-,24-,25-/m0/s1
InChIKeyYHKONYSEXGNOFW-SDHOMARFSA-N
XLogP5.45
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane?
The IUPAC name of (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane (CID 101097556) is (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane?
The canonical SMILES for (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane is O=P(c1ccccc1)(c1ccccc1)[C@@H]1O[C@]12CCCC[C@H]2c1ccccc1.
What is the InChIKey of (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane?
The InChIKey is YHKONYSEXGNOFW-SDHOMARFSA-N. The full InChI is InChI=1S/C25H25O2P/c26-28(21-14-6-2-7-15-21,22-16-8-3-9-17-22)24-25(27-24)19-11-10-18-23(25)20-12-4-1-5-13-20/h1-9,12-17,23-24H,10-11,18-19H2/t23-,24-,25-/m0/s1.
What are the key properties of (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane?
(2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane has a molecular weight of 388.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-diphenylphosphoryl-4-phenyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 101097556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).