2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid

C37H35NO9 — CID 102284389

IUPAC2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H](CON2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H35NO9/c39-32(40)20-30-33(43-21-25-12-4-1-5-13-25)35(45-23-27-16-8-3-9-17-27)34(44-22-26-14-6-2-7-15-26)31(47-30)24-46-38-36(41)28-18-10-11-19-29(28)37(38)42/h1-19,30-31,33-35H,20-24H2,(H,39,40)/t30-,31-,33+,34-,35-/m1/s1
InChIKeyWHLLAXYNSRCHGS-GYSSTAGKSA-N
MW637.69 g/mol
LogP5.21
Rot. Bonds14

About 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid

2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid (PubChem CID 102284389) has the molecular formula C37H35NO9 and a molecular weight of 637.69 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid
PubChem CID102284389
Molecular FormulaC37H35NO9
Molecular Weight637.69 g/mol
Exact Mass637.23
IUPAC Name2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H](CON2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H35NO9/c39-32(40)20-30-33(43-21-25-12-4-1-5-13-25)35(45-23-27-16-8-3-9-17-27)34(44-22-26-14-6-2-7-15-26)31(47-30)24-46-38-36(41)28-18-10-11-19-29(28)37(38)42/h1-19,30-31,33-35H,20-24H2,(H,39,40)/t30-,31-,33+,34-,35-/m1/s1
InChIKeyWHLLAXYNSRCHGS-GYSSTAGKSA-N
XLogP5.21
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
CID 134866422
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid (CID 102284389) is 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid is O=C(O)C[C@H]1O[C@H](CON2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid?
The InChIKey is WHLLAXYNSRCHGS-GYSSTAGKSA-N. The full InChI is InChI=1S/C37H35NO9/c39-32(40)20-30-33(43-21-25-12-4-1-5-13-25)35(45-23-27-16-8-3-9-17-27)34(44-22-26-14-6-2-7-15-26)31(47-30)24-46-38-36(41)28-18-10-11-19-29(28)37(38)42/h1-19,30-31,33-35H,20-24H2,(H,39,40)/t30-,31-,33+,34-,35-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid?
2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid has a molecular weight of 637.69 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid is sourced from PubChem (CID 102284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).