1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione

C20H25NO7 — CID 101446803

IUPAC1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H25NO7/c1-11-12(2)19(25)21(18(11)24)15-17(23)16(22)14(28-20(15)26-3)10-27-9-13-7-5-4-6-8-13/h4-8,14-17,20,22-23H,9-10H2,1-3H3/t14-,15-,16-,17-,20+/m1/s1
InChIKeyLVHPIONMQRUHJX-RXFYRGCNSA-N
MW391.42 g/mol
LogP0.37
Rot. Bonds6

About 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione

1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 101446803) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID101446803
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H25NO7/c1-11-12(2)19(25)21(18(11)24)15-17(23)16(22)14(28-20(15)26-3)10-27-9-13-7-5-4-6-8-13/h4-8,14-17,20,22-23H,9-10H2,1-3H3/t14-,15-,16-,17-,20+/m1/s1
InChIKeyLVHPIONMQRUHJX-RXFYRGCNSA-N
XLogP0.37
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3R,4S,5S,6R)-3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 53360780
[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 102502552
3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 72672453
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 138634619
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(1R,2S,4S,5S)-2-methoxy-6-methyl-4-(phenylmethoxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexane
CID 122217830
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione (CID 101446803) is 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is LVHPIONMQRUHJX-RXFYRGCNSA-N. The full InChI is InChI=1S/C20H25NO7/c1-11-12(2)19(25)21(18(11)24)15-17(23)16(22)14(28-20(15)26-3)10-27-9-13-7-5-4-6-8-13/h4-8,14-17,20,22-23H,9-10H2,1-3H3/t14-,15-,16-,17-,20+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 391.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 101446803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).