5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione

C12H17NO5 — CID 158702414

IUPAC5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)C[C@H]1C1=CCC(=O)NC1=O
InChIInChI=1S/C12H17NO5/c1-12(18)8(4-6(5-14)10(12)16)7-2-3-9(15)13-11(7)17/h2,6,8,10,14,16,18H,3-5H2,1H3,(H,13,15,17)/t6-,8+,10-,12+/m1/s1
InChIKeyBYKNGMUYANDIQS-SDOWVZNUSA-N
MW255.27 g/mol
LogP-1.30
Rot. Bonds2

About 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione

5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione (PubChem CID 158702414) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
PubChem CID158702414
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)C[C@H]1C1=CCC(=O)NC1=O
InChIInChI=1S/C12H17NO5/c1-12(18)8(4-6(5-14)10(12)16)7-2-3-9(15)13-11(7)17/h2,6,8,10,14,16,18H,3-5H2,1H3,(H,13,15,17)/t6-,8+,10-,12+/m1/s1
InChIKeyBYKNGMUYANDIQS-SDOWVZNUSA-N
XLogP-1.30
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
The IUPAC name of 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione (CID 158702414) is 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione.
What is the SMILES notation for 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
The canonical SMILES for 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione is C[C@@]1(O)[C@H](O)[C@@H](CO)C[C@H]1C1=CCC(=O)NC1=O.
What is the InChIKey of 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
The InChIKey is BYKNGMUYANDIQS-SDOWVZNUSA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(18)8(4-6(5-14)10(12)16)7-2-3-9(15)13-11(7)17/h2,6,8,10,14,16,18H,3-5H2,1H3,(H,13,15,17)/t6-,8+,10-,12+/m1/s1.
What are the key properties of 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione has a molecular weight of 255.27 g/mol, XLogP of -1.30, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione is sourced from PubChem (CID 158702414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).