(1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]

C38H56FO7P — CID 102180471

IUPAC(1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2(F)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C38H56FO7P/c1-21-24-16-22(34(2,3)4)18-26(36(8,9)10)29(24)44-47(39,40-20-28-31(46-47)32-33(41-28)43-38(14,15)42-32)45-30-25(21)17-23(35(5,6)7)19-27(30)37(11,12)13/h16-19,21,28,31-33H,20H2,1-15H3/t28-,31+,32-,33-/m1/s1
InChIKeyWRXLPICFZJLMFR-YDNNJTOHSA-N
MW674.83 g/mol
LogP10.19
Rot. Bonds

About (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]

(1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine] (PubChem CID 102180471) has the molecular formula C38H56FO7P and a molecular weight of 674.83 g/mol. Its IUPAC name is (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine].

Molecular Properties

Compound Name(1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]
PubChem CID102180471
Molecular FormulaC38H56FO7P
Molecular Weight674.83 g/mol
Exact Mass674.37
IUPAC Name(1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2(F)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C38H56FO7P/c1-21-24-16-22(34(2,3)4)18-26(36(8,9)10)29(24)44-47(39,40-20-28-31(46-47)32-33(41-28)43-38(14,15)42-32)45-30-25(21)17-23(35(5,6)7)19-27(30)37(11,12)13/h16-19,21,28,31-33H,20H2,1-15H3/t28-,31+,32-,33-/m1/s1
InChIKeyWRXLPICFZJLMFR-YDNNJTOHSA-N
XLogP10.19
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]?
The IUPAC name of (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine] (CID 102180471) is (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine].
What is the SMILES notation for (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]?
The canonical SMILES for (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine] is CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2(F)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]?
The InChIKey is WRXLPICFZJLMFR-YDNNJTOHSA-N. The full InChI is InChI=1S/C38H56FO7P/c1-21-24-16-22(34(2,3)4)18-26(36(8,9)10)29(24)44-47(39,40-20-28-31(46-47)32-33(41-28)43-38(14,15)42-32)45-30-25(21)17-23(35(5,6)7)19-27(30)37(11,12)13/h16-19,21,28,31-33H,20H2,1-15H3/t28-,31+,32-,33-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]?
(1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine] has a molecular weight of 674.83 g/mol, XLogP of 10.19, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-1',3',7',9'-tetratert-butyl-11-fluoro-4,4,5'-trimethylspiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-11,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine] is sourced from PubChem (CID 102180471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).