1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one

C37H35O5P — CID 11146358

IUPAC1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one
SMILESO=C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)CP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H35O5P/c38-36(30-43(39,41-28-31-16-6-1-7-17-31)42-29-32-18-8-2-9-19-32)26-27-40-37(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35/h1-25H,26-30H2
InChIKeySBDGEBSWJLAFKX-UHFFFAOYSA-N
MW590.66 g/mol
LogP8.58
Rot. Bonds15

About 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one

1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one (PubChem CID 11146358) has the molecular formula C37H35O5P and a molecular weight of 590.66 g/mol. Its IUPAC name is 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one.

Molecular Properties

Compound Name1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one
PubChem CID11146358
Molecular FormulaC37H35O5P
Molecular Weight590.66 g/mol
Exact Mass590.22
IUPAC Name1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one
SMILESO=C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)CP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H35O5P/c38-36(30-43(39,41-28-31-16-6-1-7-17-31)42-29-32-18-8-2-9-19-32)26-27-40-37(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35/h1-25H,26-30H2
InChIKeySBDGEBSWJLAFKX-UHFFFAOYSA-N
XLogP8.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one?
The IUPAC name of 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one (CID 11146358) is 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one.
What is the SMILES notation for 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one?
The canonical SMILES for 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one is O=C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)CP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one?
The InChIKey is SBDGEBSWJLAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35O5P/c38-36(30-43(39,41-28-31-16-6-1-7-17-31)42-29-32-18-8-2-9-19-32)26-27-40-37(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35/h1-25H,26-30H2.
What are the key properties of 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one?
1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one has a molecular weight of 590.66 g/mol, XLogP of 8.58, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(phenylmethoxy)phosphoryl-4-trityloxybutan-2-one is sourced from PubChem (CID 11146358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).