[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C30H28FNO7 — CID 11295543

IUPAC[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H28FNO7/c1-19(33)36-18-24-26(37-16-20-10-4-2-5-11-20)27(38-17-21-12-6-3-7-13-21)25(28(31)39-24)32-29(34)22-14-8-9-15-23(22)30(32)35/h2-15,24-28H,16-18H2,1H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeyYZPLNEXGEFMONH-JQPIIJRMSA-N
MW533.55 g/mol
LogP4.08
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11295543) has the molecular formula C30H28FNO7 and a molecular weight of 533.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID11295543
Molecular FormulaC30H28FNO7
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H28FNO7/c1-19(33)36-18-24-26(37-16-20-10-4-2-5-11-20)27(38-17-21-12-6-3-7-13-21)25(28(31)39-24)32-29(34)22-14-8-9-15-23(22)30(32)35/h2-15,24-28H,16-18H2,1H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeyYZPLNEXGEFMONH-JQPIIJRMSA-N
XLogP4.08
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 11295543) is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is YZPLNEXGEFMONH-JQPIIJRMSA-N. The full InChI is InChI=1S/C30H28FNO7/c1-19(33)36-18-24-26(37-16-20-10-4-2-5-11-20)27(38-17-21-12-6-3-7-13-21)25(28(31)39-24)32-29(34)22-14-8-9-15-23(22)30(32)35/h2-15,24-28H,16-18H2,1H3/t24-,25-,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 533.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11295543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).