1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one

C42H59NO5 — CID 19704327

IUPAC1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-32-40(45)43-34-38(44)33-39(43)42(46-2,47-3)48-41(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38-39,44H,4-15,25,32-34H2,1-3H3
InChIKeyBBEAUIGXSQAZHM-UHFFFAOYSA-N
MW657.94 g/mol
LogP9.38
Rot. Bonds22

About 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one

1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one (PubChem CID 19704327) has the molecular formula C42H59NO5 and a molecular weight of 657.94 g/mol. Its IUPAC name is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one
PubChem CID19704327
Molecular FormulaC42H59NO5
Molecular Weight657.94 g/mol
Exact Mass657.44
IUPAC Name1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-32-40(45)43-34-38(44)33-39(43)42(46-2,47-3)48-41(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38-39,44H,4-15,25,32-34H2,1-3H3
InChIKeyBBEAUIGXSQAZHM-UHFFFAOYSA-N
XLogP9.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
The IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one (CID 19704327) is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one.
What is the SMILES notation for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
The canonical SMILES for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
The InChIKey is BBEAUIGXSQAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-32-40(45)43-34-38(44)33-39(43)42(46-2,47-3)48-41(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38-39,44H,4-15,25,32-34H2,1-3H3.
What are the key properties of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one has a molecular weight of 657.94 g/mol, XLogP of 9.38, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one is sourced from PubChem (CID 19704327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).