(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol

C30H32NO2P — CID 11081169

IUPAC(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
SMILESCC(C)(C)N1[C@H](c2ccccc2)[C@H]2C=C[C@@H]([C@H](O)c3ccccc3)C=C2[P@]1(=O)c1ccccc1
InChIInChI=1S/C30H32NO2P/c1-30(2,3)31-28(22-13-7-4-8-14-22)26-20-19-24(29(32)23-15-9-5-10-16-23)21-27(26)34(31,33)25-17-11-6-12-18-25/h4-21,24,26,28-29,32H,1-3H3/t24-,26+,28-,29-,34-/m1/s1
InChIKeyQVSXFBWSULMFTB-IOJMWGBASA-N
MW469.57 g/mol
LogP6.87
Rot. Bonds4

About (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol

(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol (PubChem CID 11081169) has the molecular formula C30H32NO2P and a molecular weight of 469.57 g/mol. Its IUPAC name is (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
PubChem CID11081169
Molecular FormulaC30H32NO2P
Molecular Weight469.57 g/mol
Exact Mass469.22
IUPAC Name(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
SMILESCC(C)(C)N1[C@H](c2ccccc2)[C@H]2C=C[C@@H]([C@H](O)c3ccccc3)C=C2[P@]1(=O)c1ccccc1
InChIInChI=1S/C30H32NO2P/c1-30(2,3)31-28(22-13-7-4-8-14-22)26-20-19-24(29(32)23-15-9-5-10-16-23)21-27(26)34(31,33)25-17-11-6-12-18-25/h4-21,24,26,28-29,32H,1-3H3/t24-,26+,28-,29-,34-/m1/s1
InChIKeyQVSXFBWSULMFTB-IOJMWGBASA-N
XLogP6.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?
The IUPAC name of (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol (CID 11081169) is (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol.
What is the SMILES notation for (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?
The canonical SMILES for (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol is CC(C)(C)N1[C@H](c2ccccc2)[C@H]2C=C[C@@H]([C@H](O)c3ccccc3)C=C2[P@]1(=O)c1ccccc1.
What is the InChIKey of (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?
The InChIKey is QVSXFBWSULMFTB-IOJMWGBASA-N. The full InChI is InChI=1S/C30H32NO2P/c1-30(2,3)31-28(22-13-7-4-8-14-22)26-20-19-24(29(32)23-15-9-5-10-16-23)21-27(26)34(31,33)25-17-11-6-12-18-25/h4-21,24,26,28-29,32H,1-3H3/t24-,26+,28-,29-,34-/m1/s1.
What are the key properties of (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?
(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol has a molecular weight of 469.57 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol is sourced from PubChem (CID 11081169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).