(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one

C25H31NO5Se — CID 101004748

IUPAC(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one
SMILESCC(C)[C@H]1COC(=[Se])N1C(=O)[C@H](OCc1ccccc1)[C@@H](O)C(C)OCc1ccccc1
InChIInChI=1S/C25H31NO5Se/c1-17(2)21-16-31-25(32)26(21)24(28)23(30-15-20-12-8-5-9-13-20)22(27)18(3)29-14-19-10-6-4-7-11-19/h4-13,17-18,21-23,27H,14-16H2,1-3H3/t18?,21-,22+,23-/m1/s1
InChIKeyWBNCYKDENZWLKS-HMHBSYAJSA-N
MW504.49 g/mol
LogP2.68
Rot. Bonds10

About (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one

(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one (PubChem CID 101004748) has the molecular formula C25H31NO5Se and a molecular weight of 504.49 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one
PubChem CID101004748
Molecular FormulaC25H31NO5Se
Molecular Weight504.49 g/mol
Exact Mass505.14
IUPAC Name(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one
SMILESCC(C)[C@H]1COC(=[Se])N1C(=O)[C@H](OCc1ccccc1)[C@@H](O)C(C)OCc1ccccc1
InChIInChI=1S/C25H31NO5Se/c1-17(2)21-16-31-25(32)26(21)24(28)23(30-15-20-12-8-5-9-13-20)22(27)18(3)29-14-19-10-6-4-7-11-19/h4-13,17-18,21-23,27H,14-16H2,1-3H3/t18?,21-,22+,23-/m1/s1
InChIKeyWBNCYKDENZWLKS-HMHBSYAJSA-N
XLogP2.68
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one (CID 101004748) is (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one is CC(C)[C@H]1COC(=[Se])N1C(=O)[C@H](OCc1ccccc1)[C@@H](O)C(C)OCc1ccccc1.
What is the InChIKey of (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one?
The InChIKey is WBNCYKDENZWLKS-HMHBSYAJSA-N. The full InChI is InChI=1S/C25H31NO5Se/c1-17(2)21-16-31-25(32)26(21)24(28)23(30-15-20-12-8-5-9-13-20)22(27)18(3)29-14-19-10-6-4-7-11-19/h4-13,17-18,21-23,27H,14-16H2,1-3H3/t18?,21-,22+,23-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one?
(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one has a molecular weight of 504.49 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one is sourced from PubChem (CID 101004748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).