4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine

C41H50O3P2 — CID 57379877

IUPAC4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(C(C)(C)C)c2op(OCP3[C@H](c4ccccc4)CC[C@H]3c3ccccc3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C
InChIInChI=1S/C41H50O3P2/c1-26-23-32(40(5,6)7)38-36(28(26)3)37-29(4)27(2)24-33(41(8,9)10)39(37)44-46(43-38)42-25-45-34(30-17-13-11-14-18-30)21-22-35(45)31-19-15-12-16-20-31/h11-20,23-24,34-35H,21-22,25H2,1-10H3/t34-,35-/m0/s1
InChIKeyVHDUDCHTDZHIKW-PXLJZGITSA-N
MW652.80 g/mol
LogP13.26
Rot. Bonds5

About 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine

4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 57379877) has the molecular formula C41H50O3P2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID57379877
Molecular FormulaC41H50O3P2
Molecular Weight652.80 g/mol
Exact Mass652.32
IUPAC Name4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(C(C)(C)C)c2op(OCP3[C@H](c4ccccc4)CC[C@H]3c3ccccc3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C
InChIInChI=1S/C41H50O3P2/c1-26-23-32(40(5,6)7)38-36(28(26)3)37-29(4)27(2)24-33(41(8,9)10)39(37)44-46(43-38)42-25-45-34(30-17-13-11-14-18-30)21-22-35(45)31-19-15-12-16-20-31/h11-20,23-24,34-35H,21-22,25H2,1-10H3/t34-,35-/m0/s1
InChIKeyVHDUDCHTDZHIKW-PXLJZGITSA-N
XLogP13.26
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine (CID 57379877) is 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine is Cc1cc(C(C)(C)C)c2op(OCP3[C@H](c4ccccc4)CC[C@H]3c3ccccc3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C.
What is the InChIKey of 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is VHDUDCHTDZHIKW-PXLJZGITSA-N. The full InChI is InChI=1S/C41H50O3P2/c1-26-23-32(40(5,6)7)38-36(28(26)3)37-29(4)27(2)24-33(41(8,9)10)39(37)44-46(43-38)42-25-45-34(30-17-13-11-14-18-30)21-22-35(45)31-19-15-12-16-20-31/h11-20,23-24,34-35H,21-22,25H2,1-10H3/t34-,35-/m0/s1.
What are the key properties of 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 652.80 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-[[(2S,5S)-2,5-diphenylphospholan-1-yl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 57379877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).