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

C36H40O4P2 — CID 156596992

IUPAC(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)[P@]1c2c(OCc3ccccc3)cccc2O[C@H]1[C@@H]1Oc2cccc(OCc3ccccc3)c2[P@@]1C(C)(C)C
InChIInChI=1S/C36H40O4P2/c1-35(2,3)41-31-27(37-23-25-15-9-7-10-16-25)19-13-21-29(31)39-33(41)34-40-30-22-14-20-28(32(30)42(34)36(4,5)6)38-24-26-17-11-8-12-18-26/h7-22,33-34H,23-24H2,1-6H3/t33-,34-,41-,42-/m1/s1
InChIKeyCPWPSQKAGFLDKE-LSXGSTPFSA-N
MW598.66 g/mol
LogP8.79
Rot. Bonds7

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

(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole (PubChem CID 156596992) has the molecular formula C36H40O4P2 and a molecular weight of 598.66 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole
PubChem CID156596992
Molecular FormulaC36H40O4P2
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Name(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)[P@]1c2c(OCc3ccccc3)cccc2O[C@H]1[C@@H]1Oc2cccc(OCc3ccccc3)c2[P@@]1C(C)(C)C
InChIInChI=1S/C36H40O4P2/c1-35(2,3)41-31-27(37-23-25-15-9-7-10-16-25)19-13-21-29(31)39-33(41)34-40-30-22-14-20-28(32(30)42(34)36(4,5)6)38-24-26-17-11-8-12-18-26/h7-22,33-34H,23-24H2,1-6H3/t33-,34-,41-,42-/m1/s1
InChIKeyCPWPSQKAGFLDKE-LSXGSTPFSA-N
XLogP8.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 58.79
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,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 163353664
(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-methyl-2H-1,3-benzoxaphosphol-4-yl]-2-methyl-2H-1,3-benzoxaphosphole
CID 172908380
4-anthracen-9-yl-2-(4-anthracen-9-yl-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl)-3-tert-butyl-2H-1,3-benzoxaphosphole
CID 78141974
3-methyl-7-phenylmethoxy-1-benzofuran
CID 126750980
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
4-phenylmethoxy-1,3-benzodioxole
CID 14180566
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
2-cyclopropyl-3-phenylmethoxyaniline
CID 171391047
2-bromo-6-phenylmethoxyphenol
CID 67346586
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 69489019
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxyphenyl]methoxy]-dimethylsilane
CID 57099550

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole?
The IUPAC name of (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole (CID 156596992) is (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole is CC(C)(C)[P@]1c2c(OCc3ccccc3)cccc2O[C@H]1[C@@H]1Oc2cccc(OCc3ccccc3)c2[P@@]1C(C)(C)C.
What is the InChIKey of (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole?
The InChIKey is CPWPSQKAGFLDKE-LSXGSTPFSA-N. The full InChI is InChI=1S/C36H40O4P2/c1-35(2,3)41-31-27(37-23-25-15-9-7-10-16-25)19-13-21-29(31)39-33(41)34-40-30-22-14-20-28(32(30)42(34)36(4,5)6)38-24-26-17-11-8-12-18-26/h7-22,33-34H,23-24H2,1-6H3/t33-,34-,41-,42-/m1/s1.
What are the key properties of (2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole?
(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole has a molecular weight of 598.66 g/mol, XLogP of 8.79, 7 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,3R)-3-tert-butyl-4-phenylmethoxy-2H-1,3-benzoxaphosphol-2-yl]-4-phenylmethoxy-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 156596992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).