3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione

C18H21NO6 — CID 102271976

IUPAC3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione
SMILESCO[C@@]1(C)OC[C@H](C2=CC(=O)N(c3ccccc3)C2=O)O[C@]1(C)OC
InChIInChI=1S/C18H21NO6/c1-17(22-3)18(2,23-4)25-14(11-24-17)13-10-15(20)19(16(13)21)12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3/t14-,17+,18+/m1/s1
InChIKeyLKSNTNNXXRNLEC-JLSDUUJJSA-N
MW347.37 g/mol
LogP1.63
Rot. Bonds4

About 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione

3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione (PubChem CID 102271976) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione
PubChem CID102271976
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione
SMILESCO[C@@]1(C)OC[C@H](C2=CC(=O)N(c3ccccc3)C2=O)O[C@]1(C)OC
InChIInChI=1S/C18H21NO6/c1-17(22-3)18(2,23-4)25-14(11-24-17)13-10-15(20)19(16(13)21)12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3/t14-,17+,18+/m1/s1
InChIKeyLKSNTNNXXRNLEC-JLSDUUJJSA-N
XLogP1.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione (CID 102271976) is 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione is CO[C@@]1(C)OC[C@H](C2=CC(=O)N(c3ccccc3)C2=O)O[C@]1(C)OC.
What is the InChIKey of 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione?
The InChIKey is LKSNTNNXXRNLEC-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H21NO6/c1-17(22-3)18(2,23-4)25-14(11-24-17)13-10-15(20)19(16(13)21)12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3/t14-,17+,18+/m1/s1.
What are the key properties of 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione?
3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione has a molecular weight of 347.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 102271976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).