dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate

C41H68O13P2 — CID 157061986

IUPACdihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(C(O)(c2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C41H64O8.H4O5P2/c1-36(2,3)28-19-26(15-17-32(45)48-13)20-29(37(4,5)6)34(28)41(47,40(23-42,24-43)25-44)35-30(38(7,8)9)21-27(16-18-33(46)49-14)22-31(35)39(10,11)12;1-6(2)5-7(3)4/h19-22,42-44,47H,15-18,23-25H2,1-14H3;1-4H
InChIKeyABKZSXVAALSPKF-UHFFFAOYSA-N
MW830.93 g/mol
LogP5.71
Rot. Bonds14

About dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate

dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate (PubChem CID 157061986) has the molecular formula C41H68O13P2 and a molecular weight of 830.93 g/mol. Its IUPAC name is dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate.

Molecular Properties

Compound Namedihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate
PubChem CID157061986
Molecular FormulaC41H68O13P2
Molecular Weight830.93 g/mol
Exact Mass830.41
IUPAC Namedihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(C(O)(c2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C41H64O8.H4O5P2/c1-36(2,3)28-19-26(15-17-32(45)48-13)20-29(37(4,5)6)34(28)41(47,40(23-42,24-43)25-44)35-30(38(7,8)9)21-27(16-18-33(46)49-14)22-31(35)39(10,11)12;1-6(2)5-7(3)4/h19-22,42-44,47H,15-18,23-25H2,1-14H3;1-4H
InChIKeyABKZSXVAALSPKF-UHFFFAOYSA-N
XLogP5.71
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500830.93
LogP ≤ 55.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

bis(dihydroxyphosphanyl dihydrogen phosphite);dodecyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate
CID 160654457
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159433660
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate
CID 59498736
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473

Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate?
The IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate (CID 157061986) is dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate.
What is the SMILES notation for dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate?
The canonical SMILES for dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate is COC(=O)CCc1cc(C(C)(C)C)c(C(O)(c2c(C(C)(C)C)cc(CCC(=O)OC)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O.
What is the InChIKey of dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate?
The InChIKey is ABKZSXVAALSPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O8.H4O5P2/c1-36(2,3)28-19-26(15-17-32(45)48-13)20-29(37(4,5)6)34(28)41(47,40(23-42,24-43)25-44)35-30(38(7,8)9)21-27(16-18-33(46)49-14)22-31(35)39(10,11)12;1-6(2)5-7(3)4/h19-22,42-44,47H,15-18,23-25H2,1-14H3;1-4H.
What are the key properties of dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate?
dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate has a molecular weight of 830.93 g/mol, XLogP of 5.71, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate is sourced from PubChem (CID 157061986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).