2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione

C31H31NO7 — CID 67359191

IUPAC2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](CO)O[C@@H](OCc2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H31NO7/c1-2-17-36-28-26(32-29(34)23-15-9-10-16-24(23)30(32)35)31(38-20-22-13-7-4-8-14-22)39-25(18-33)27(28)37-19-21-11-5-3-6-12-21/h2-16,25-28,31,33H,1,17-20H2/t25-,26-,27-,28-,31-/m1/s1
InChIKeyMDXAUYHMDFMYMI-WQBXQMBKSA-N
MW529.59 g/mol
LogP3.74
Rot. Bonds11

About 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 67359191) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID67359191
Molecular FormulaC31H31NO7
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Name2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](CO)O[C@@H](OCc2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H31NO7/c1-2-17-36-28-26(32-29(34)23-15-9-10-16-24(23)30(32)35)31(38-20-22-13-7-4-8-14-22)39-25(18-33)27(28)37-19-21-11-5-3-6-12-21/h2-16,25-28,31,33H,1,17-20H2/t25-,26-,27-,28-,31-/m1/s1
InChIKeyMDXAUYHMDFMYMI-WQBXQMBKSA-N
XLogP3.74
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxy-4-prop-2-enoxyoxane-3,5-diol
CID 11449737
2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 68719276
[3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 172642564
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11967246
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
CID 10876758
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11029643
2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 54186877
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101247694

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione (CID 67359191) is 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](CO)O[C@@H](OCc2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is MDXAUYHMDFMYMI-WQBXQMBKSA-N. The full InChI is InChI=1S/C31H31NO7/c1-2-17-36-28-26(32-29(34)23-15-9-10-16-24(23)30(32)35)31(38-20-22-13-7-4-8-14-22)39-25(18-33)27(28)37-19-21-11-5-3-6-12-21/h2-16,25-28,31,33H,1,17-20H2/t25-,26-,27-,28-,31-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 529.59 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 67359191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).