1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione

C16H25NO8 — CID 23397604

IUPAC1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H25NO8/c18-9-10-13(21)14(22)15(23)16(25-10)24-8-4-2-1-3-7-17-11(19)5-6-12(17)20/h5-6,10,13-16,18,21-23H,1-4,7-9H2
InChIKeyVMSDLVQMCWMKDK-UHFFFAOYSA-N
MW359.38 g/mol
LogP-1.71
Rot. Bonds9

About 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione

1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione (PubChem CID 23397604) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
PubChem CID23397604
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H25NO8/c18-9-10-13(21)14(22)15(23)16(25-10)24-8-4-2-1-3-7-17-11(19)5-6-12(17)20/h5-6,10,13-16,18,21-23H,1-4,7-9H2
InChIKeyVMSDLVQMCWMKDK-UHFFFAOYSA-N
XLogP-1.71
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione (CID 23397604) is 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione?
The InChIKey is VMSDLVQMCWMKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO8/c18-9-10-13(21)14(22)15(23)16(25-10)24-8-4-2-1-3-7-17-11(19)5-6-12(17)20/h5-6,10,13-16,18,21-23H,1-4,7-9H2.
What are the key properties of 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione?
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione has a molecular weight of 359.38 g/mol, XLogP of -1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione is sourced from PubChem (CID 23397604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).