bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite

C38H68O13P2 — CID 158272519

IUPACbis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
SMILESCC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/2C19H32O4.H4O5P2/c2*1-17(2,3)13-7-8-14(15(9-13)18(4,5)6)16(23)19(10-20,11-21)12-22;1-6(2)5-7(3)4/h2*7-9,16,20-23H,10-12H2,1-6H3;1-4H
InChIKeyGJFDKVZDTULHAL-UHFFFAOYSA-N
MW794.90 g/mol
LogP3.98
Rot. Bonds12

About bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite

bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 158272519) has the molecular formula C38H68O13P2 and a molecular weight of 794.90 g/mol. Its IUPAC name is bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Namebis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
PubChem CID158272519
Molecular FormulaC38H68O13P2
Molecular Weight794.90 g/mol
Exact Mass794.41
IUPAC Namebis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
SMILESCC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/2C19H32O4.H4O5P2/c2*1-17(2,3)13-7-8-14(15(9-13)18(4,5)6)16(23)19(10-20,11-21)12-22;1-6(2)5-7(3)4/h2*7-9,16,20-23H,10-12H2,1-6H3;1-4H
InChIKeyGJFDKVZDTULHAL-UHFFFAOYSA-N
XLogP3.98
TPSA251.99 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.90
LogP ≤ 53.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite (CID 158272519) is bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite is CC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O.
What is the InChIKey of bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is GJFDKVZDTULHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H32O4.H4O5P2/c2*1-17(2,3)13-7-8-14(15(9-13)18(4,5)6)16(23)19(10-20,11-21)12-22;1-6(2)5-7(3)4/h2*7-9,16,20-23H,10-12H2,1-6H3;1-4H.
What are the key properties of bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite?
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 794.90 g/mol, XLogP of 3.98, 12 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 158272519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).