(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole

C42H52O4P2 — CID 172907514

IUPAC(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole
SMILESCC(C)[C@@H](Oc1cccc2c1[P@@](C(C)(C)C)[C@H]([C@@H]1Oc3cccc(O[C@@H](c4ccccc4)C(C)C)c3[P@]1C(C)(C)C)O2)c1ccccc1
InChIInChI=1S/C42H52O4P2/c1-27(2)35(29-19-13-11-14-20-29)43-31-23-17-25-33-37(31)47(41(5,6)7)39(45-33)40-46-34-26-18-24-32(38(34)48(40)42(8,9)10)44-36(28(3)4)30-21-15-12-16-22-30/h11-28,35-36,39-40H,1-10H3/t35-,36-,39-,40-,47-,48+/m1/s1
InChIKeyASZIPGIBSGSPPM-PDWFBMMNSA-N
MW682.82 g/mol
LogP11.19
Rot. Bonds9

About (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole

(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole (PubChem CID 172907514) has the molecular formula C42H52O4P2 and a molecular weight of 682.82 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole
PubChem CID172907514
Molecular FormulaC42H52O4P2
Molecular Weight682.82 g/mol
Exact Mass682.33
IUPAC Name(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole
SMILESCC(C)[C@@H](Oc1cccc2c1[P@@](C(C)(C)C)[C@H]([C@@H]1Oc3cccc(O[C@@H](c4ccccc4)C(C)C)c3[P@]1C(C)(C)C)O2)c1ccccc1
InChIInChI=1S/C42H52O4P2/c1-27(2)35(29-19-13-11-14-20-29)43-31-23-17-25-33-37(31)47(41(5,6)7)39(45-33)40-46-34-26-18-24-32(38(34)48(40)42(8,9)10)44-36(28(3)4)30-21-15-12-16-22-30/h11-28,35-36,39-40H,1-10H3/t35-,36-,39-,40-,47-,48+/m1/s1
InChIKeyASZIPGIBSGSPPM-PDWFBMMNSA-N
XLogP11.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole?
The IUPAC name of (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole (CID 172907514) is (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole is CC(C)[C@@H](Oc1cccc2c1[P@@](C(C)(C)C)[C@H]([C@@H]1Oc3cccc(O[C@@H](c4ccccc4)C(C)C)c3[P@]1C(C)(C)C)O2)c1ccccc1.
What is the InChIKey of (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole?
The InChIKey is ASZIPGIBSGSPPM-PDWFBMMNSA-N. The full InChI is InChI=1S/C42H52O4P2/c1-27(2)35(29-19-13-11-14-20-29)43-31-23-17-25-33-37(31)47(41(5,6)7)39(45-33)40-46-34-26-18-24-32(38(34)48(40)42(8,9)10)44-36(28(3)4)30-21-15-12-16-22-30/h11-28,35-36,39-40H,1-10H3/t35-,36-,39-,40-,47-,48+/m1/s1.
What are the key properties of (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole?
(2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole has a molecular weight of 682.82 g/mol, XLogP of 11.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-tert-butyl-2-[(2R,3S)-3-tert-butyl-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphol-2-yl]-4-[(1R)-2-methyl-1-phenylpropoxy]-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 172907514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).