1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione

C20H33NO6 — CID 70859955

IUPAC1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione
SMILESCCC(C)(C)O[C@@H]1OC(CO)[C@@H](C(C)(C)CC)C(O)C1N1C(=O)C=CC1=O
InChIInChI=1S/C20H33NO6/c1-7-19(3,4)15-12(11-22)26-18(27-20(5,6)8-2)16(17(15)25)21-13(23)9-10-14(21)24/h9-10,12,15-18,22,25H,7-8,11H2,1-6H3/t12?,15-,16?,17?,18+/m1/s1
InChIKeyAIINXDOYGKEFEA-YTPBWYDCSA-N
MW383.49 g/mol
LogP1.62
Rot. Bonds7

About 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione

1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione (PubChem CID 70859955) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione
PubChem CID70859955
Molecular FormulaC20H33NO6
Molecular Weight383.49 g/mol
Exact Mass383.23
IUPAC Name1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione
SMILESCCC(C)(C)O[C@@H]1OC(CO)[C@@H](C(C)(C)CC)C(O)C1N1C(=O)C=CC1=O
InChIInChI=1S/C20H33NO6/c1-7-19(3,4)15-12(11-22)26-18(27-20(5,6)8-2)16(17(15)25)21-13(23)9-10-14(21)24/h9-10,12,15-18,22,25H,7-8,11H2,1-6H3/t12?,15-,16?,17?,18+/m1/s1
InChIKeyAIINXDOYGKEFEA-YTPBWYDCSA-N
XLogP1.62
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione (CID 70859955) is 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione is CCC(C)(C)O[C@@H]1OC(CO)[C@@H](C(C)(C)CC)C(O)C1N1C(=O)C=CC1=O.
What is the InChIKey of 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione?
The InChIKey is AIINXDOYGKEFEA-YTPBWYDCSA-N. The full InChI is InChI=1S/C20H33NO6/c1-7-19(3,4)15-12(11-22)26-18(27-20(5,6)8-2)16(17(15)25)21-13(23)9-10-14(21)24/h9-10,12,15-18,22,25H,7-8,11H2,1-6H3/t12?,15-,16?,17?,18+/m1/s1.
What are the key properties of 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione?
1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione has a molecular weight of 383.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yl)-2-(2-methylbutan-2-yloxy)oxan-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 70859955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).