2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C35H32FNO6 — CID 140560782

IUPAC2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1[C@H](F)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H32FNO6/c36-33-30(37-34(38)27-18-10-11-19-28(27)35(37)39)32(42-22-26-16-8-3-9-17-26)31(41-21-25-14-6-2-7-15-25)29(43-33)23-40-20-24-12-4-1-5-13-24/h1-19,29-33H,20-23H2/t29?,30?,31-,32-,33-/m1/s1
InChIKeyQHDINSZMSLJATD-QPBQIXRMSA-N
MW581.64 g/mol
LogP5.73
Rot. Bonds11

About 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 140560782) has the molecular formula C35H32FNO6 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID140560782
Molecular FormulaC35H32FNO6
Molecular Weight581.64 g/mol
Exact Mass581.22
IUPAC Name2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1[C@H](F)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H32FNO6/c36-33-30(37-34(38)27-18-10-11-19-28(27)35(37)39)32(42-22-26-16-8-3-9-17-26)31(41-21-25-14-6-2-7-15-25)29(43-33)23-40-20-24-12-4-1-5-13-24/h1-19,29-33H,20-23H2/t29?,30?,31-,32-,33-/m1/s1
InChIKeyQHDINSZMSLJATD-QPBQIXRMSA-N
XLogP5.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 140560782) is 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1[C@H](F)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is QHDINSZMSLJATD-QPBQIXRMSA-N. The full InChI is InChI=1S/C35H32FNO6/c36-33-30(37-34(38)27-18-10-11-19-28(27)35(37)39)32(42-22-26-16-8-3-9-17-26)31(41-21-25-14-6-2-7-15-25)29(43-33)23-40-20-24-12-4-1-5-13-24/h1-19,29-33H,20-23H2/t29?,30?,31-,32-,33-/m1/s1.
What are the key properties of 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 581.64 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 140560782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).