(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine

C26H34NO2P — CID 98340750

IUPAC(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine
SMILESCC1=C[C@H](C)[C@@H]([C@@H]2OCCN2CCP(=O)(c2ccccc2)c2ccccc2)[C@H](C)C1
InChIInChI=1S/C26H34NO2P/c1-20-18-21(2)25(22(3)19-20)26-27(14-16-29-26)15-17-30(28,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18,21-22,25-26H,14-17,19H2,1-3H3/t21-,22+,25+,26-/m0/s1
InChIKeyJAPABBMFYHDZMU-VNRZQXBUSA-N
MW423.54 g/mol
LogP4.90
Rot. Bonds6

About (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine

(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine (PubChem CID 98340750) has the molecular formula C26H34NO2P and a molecular weight of 423.54 g/mol. Its IUPAC name is (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine
PubChem CID98340750
Molecular FormulaC26H34NO2P
Molecular Weight423.54 g/mol
Exact Mass423.23
IUPAC Name(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine
SMILESCC1=C[C@H](C)[C@@H]([C@@H]2OCCN2CCP(=O)(c2ccccc2)c2ccccc2)[C@H](C)C1
InChIInChI=1S/C26H34NO2P/c1-20-18-21(2)25(22(3)19-20)26-27(14-16-29-26)15-17-30(28,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18,21-22,25-26H,14-17,19H2,1-3H3/t21-,22+,25+,26-/m0/s1
InChIKeyJAPABBMFYHDZMU-VNRZQXBUSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine?
The IUPAC name of (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine (CID 98340750) is (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine.
What is the SMILES notation for (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine?
The canonical SMILES for (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine is CC1=C[C@H](C)[C@@H]([C@@H]2OCCN2CCP(=O)(c2ccccc2)c2ccccc2)[C@H](C)C1.
What is the InChIKey of (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine?
The InChIKey is JAPABBMFYHDZMU-VNRZQXBUSA-N. The full InChI is InChI=1S/C26H34NO2P/c1-20-18-21(2)25(22(3)19-20)26-27(14-16-29-26)15-17-30(28,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18,21-22,25-26H,14-17,19H2,1-3H3/t21-,22+,25+,26-/m0/s1.
What are the key properties of (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine?
(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine has a molecular weight of 423.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine is sourced from PubChem (CID 98340750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).