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

C39H61O8P — CID 67822140

IUPAC1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCOC[C@H]1O[C@@H](OP2Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)[C@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C39H61O8P/c1-36(2,3)25-18-23-17-24-19-26(37(4,5)6)21-28(39(10,11)12)31(24)46-48(45-30(23)27(20-25)38(7,8)9)47-35-34(43-16)33(42-15)32(41-14)29(44-35)22-40-13/h18-21,29,32-35H,17,22H2,1-16H3/t29-,32-,33+,34-,35+/m1/s1
InChIKeyQFRJOLAGNRBZRV-KLBZSSGQSA-N
MW688.88 g/mol
LogP8.90
Rot. Bonds7

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

1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (PubChem CID 67822140) has the molecular formula C39H61O8P and a molecular weight of 688.88 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
PubChem CID67822140
Molecular FormulaC39H61O8P
Molecular Weight688.88 g/mol
Exact Mass688.41
IUPAC Name1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
SMILESCOC[C@H]1O[C@@H](OP2Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)[C@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C39H61O8P/c1-36(2,3)25-18-23-17-24-19-26(37(4,5)6)21-28(39(10,11)12)31(24)46-48(45-30(23)27(20-25)38(7,8)9)47-35-34(43-16)33(42-15)32(41-14)29(44-35)22-40-13/h18-21,29,32-35H,17,22H2,1-16H3/t29-,32-,33+,34-,35+/m1/s1
InChIKeyQFRJOLAGNRBZRV-KLBZSSGQSA-N
XLogP8.90
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 58.90
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-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)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-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine (CID 67822140) is 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is COC[C@H]1O[C@@H](OP2Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)[C@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
The InChIKey is QFRJOLAGNRBZRV-KLBZSSGQSA-N. The full InChI is InChI=1S/C39H61O8P/c1-36(2,3)25-18-23-17-24-19-26(37(4,5)6)21-28(39(10,11)12)31(24)46-48(45-30(23)27(20-25)38(7,8)9)47-35-34(43-16)33(42-15)32(41-14)29(44-35)22-40-13/h18-21,29,32-35H,17,22H2,1-16H3/t29-,32-,33+,34-,35+/m1/s1.
What are the key properties of 1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine?
1,3,7,9-tetratert-butyl-11-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine has a molecular weight of 688.88 g/mol, XLogP of 8.90, 7 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-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5H-benzo[d][1,3,2]benzodioxaphosphocine is sourced from PubChem (CID 67822140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).