(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one

C38H51NO4 — CID 56600510

IUPAC(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H]1OC(=O)N[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-35(40)36-34(39-37(41)43-36)30-42-38(31-23-16-13-17-24-31,32-25-18-14-19-26-32)33-27-20-15-21-28-33/h13-21,23-28,34-36,40H,2-12,22,29-30H2,1H3,(H,39,41)/t34-,35+,36-/m0/s1
InChIKeyLXVJMVRJNJOXTC-PDHQKIGBSA-N
MW585.83 g/mol
LogP8.92
Rot. Bonds20

About (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one

(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one (PubChem CID 56600510) has the molecular formula C38H51NO4 and a molecular weight of 585.83 g/mol. Its IUPAC name is (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one
PubChem CID56600510
Molecular FormulaC38H51NO4
Molecular Weight585.83 g/mol
Exact Mass585.38
IUPAC Name(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H]1OC(=O)N[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-35(40)36-34(39-37(41)43-36)30-42-38(31-23-16-13-17-24-31,32-25-18-14-19-26-32)33-27-20-15-21-28-33/h13-21,23-28,34-36,40H,2-12,22,29-30H2,1H3,(H,39,41)/t34-,35+,36-/m0/s1
InChIKeyLXVJMVRJNJOXTC-PDHQKIGBSA-N
XLogP8.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one (CID 56600510) is (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one is CCCCCCCCCCCCCC[C@@H](O)[C@H]1OC(=O)N[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is LXVJMVRJNJOXTC-PDHQKIGBSA-N. The full InChI is InChI=1S/C38H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-35(40)36-34(39-37(41)43-36)30-42-38(31-23-16-13-17-24-31,32-25-18-14-19-26-32)33-27-20-15-21-28-33/h13-21,23-28,34-36,40H,2-12,22,29-30H2,1H3,(H,39,41)/t34-,35+,36-/m0/s1.
What are the key properties of (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one?
(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 585.83 g/mol, XLogP of 8.92, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 56600510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).