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

C26H36O2P2 — CID 172908347

IUPAC(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
SMILESCC[C@@H]1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)[C@H](CC)O4)c2[P@@]1C(C)(C)C
InChIInChI=1S/C26H36O2P2/c1-9-21-27-19-15-11-13-17(23(19)29(21)25(3,4)5)18-14-12-16-20-24(18)30(26(6,7)8)22(10-2)28-20/h11-16,21-22H,9-10H2,1-8H3/t21-,22-,29-,30+/m1/s1
InChIKeyNJRKBHDYCXLDKH-UIIUTPAESA-N
MW442.52 g/mol
LogP7.42
Rot. Bonds3

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

(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole (PubChem CID 172908347) has the molecular formula C26H36O2P2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
PubChem CID172908347
Molecular FormulaC26H36O2P2
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
SMILESCC[C@@H]1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)[C@H](CC)O4)c2[P@@]1C(C)(C)C
InChIInChI=1S/C26H36O2P2/c1-9-21-27-19-15-11-13-17(23(19)29(21)25(3,4)5)18-14-12-16-20-24(18)30(26(6,7)8)22(10-2)28-20/h11-16,21-22H,9-10H2,1-8H3/t21-,22-,29-,30+/m1/s1
InChIKeyNJRKBHDYCXLDKH-UIIUTPAESA-N
XLogP7.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 617993
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CID 41819
4,4'-Dibutoxybiphenyl
CID 604312
2-(3-Methoxyphenyl)-5-phenyloxolane
CID 145974501
1,1'-Propane-2,2-diylbis(4-butoxybenzene)
CID 254768
3-Ethoxy-1,1'-biphenyl
CID 345919
4,4'-Diamyloxybiphenyl
CID 629825
Benzene, 1-ethoxy-4-(2-methyl-2-(4-propoxyphenyl)propyl)-
CID 3042525
Benzene, 1,1'-(1,3-propanediylbis(oxy))bis(4-(2-cyclopenten-1-yl)-
CID 3064819
1-[[Ethoxy(nonyl)phosphoryl]oxymethyl]-3-phenoxybenzene
CID 5272055
1-[[Ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxy-benzene
CID 5272056

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole?
The IUPAC name of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole (CID 172908347) is (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole?
The canonical SMILES for (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole is CC[C@@H]1Oc2cccc(-c3cccc4c3[P@](C(C)(C)C)[C@H](CC)O4)c2[P@@]1C(C)(C)C.
What is the InChIKey of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole?
The InChIKey is NJRKBHDYCXLDKH-UIIUTPAESA-N. The full InChI is InChI=1S/C26H36O2P2/c1-9-21-27-19-15-11-13-17(23(19)29(21)25(3,4)5)18-14-12-16-20-24(18)30(26(6,7)8)22(10-2)28-20/h11-16,21-22H,9-10H2,1-8H3/t21-,22-,29-,30+/m1/s1.
What are the key properties of (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole?
(2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole has a molecular weight of 442.52 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-tert-butyl-4-[(2R,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 172908347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).