1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

C63H77O8P — CID 15219168

IUPAC1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OC1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C63H77O8P/c1-60(2,3)49-34-47-33-48-35-50(61(4,5)6)37-52(63(10,11)12)55(48)70-72(69-54(47)51(36-49)62(7,8)9)71-59-58(67-41-46-31-23-16-24-32-46)57(66-40-45-29-21-15-22-30-45)56(65-39-44-27-19-14-20-28-44)53(68-59)42-64-38-43-25-17-13-18-26-43/h13-32,34-37,53,56-59H,33,38-42H2,1-12H3/t53-,56-,57+,58-,59?/m1/s1
InChIKeyIYNGFIIRXHRHBS-AZKUJZHISA-N
MW993.28 g/mol
LogP15.18
Rot. Bonds15

About 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine

1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 15219168) has the molecular formula C63H77O8P and a molecular weight of 993.28 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID15219168
Molecular FormulaC63H77O8P
Molecular Weight993.28 g/mol
Exact Mass992.54
IUPAC Name1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OC1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C63H77O8P/c1-60(2,3)49-34-47-33-48-35-50(61(4,5)6)37-52(63(10,11)12)55(48)70-72(69-54(47)51(36-49)62(7,8)9)71-59-58(67-41-46-31-23-16-24-32-46)57(66-40-45-29-21-15-22-30-45)56(65-39-44-27-19-14-20-28-44)53(68-59)42-64-38-43-25-17-13-18-26-43/h13-32,34-37,53,56-59H,33,38-42H2,1-12H3/t53-,56-,57+,58-,59?/m1/s1
InChIKeyIYNGFIIRXHRHBS-AZKUJZHISA-N
XLogP15.18
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.28
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 15219168) is 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OC1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1OCc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is IYNGFIIRXHRHBS-AZKUJZHISA-N. The full InChI is InChI=1S/C63H77O8P/c1-60(2,3)49-34-47-33-48-35-50(61(4,5)6)37-52(63(10,11)12)55(48)70-72(69-54(47)51(36-49)62(7,8)9)71-59-58(67-41-46-31-23-16-24-32-46)57(66-40-45-29-21-15-22-30-45)56(65-39-44-27-19-14-20-28-44)53(68-59)42-64-38-43-25-17-13-18-26-43/h13-32,34-37,53,56-59H,33,38-42H2,1-12H3/t53-,56-,57+,58-,59?/m1/s1.
What are the key properties of 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 993.28 g/mol, XLogP of 15.18, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 15219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).