(3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

C16H23ClO11 — CID 163061571

About (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

(3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one (PubChem CID 163061571) has the molecular formula C16H23ClO11 and a molecular weight of 426.80 g/mol. Its IUPAC name is (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one.

Molecular Properties

• Compound Name: (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
• PubChem CID: 163061571
• Molecular Formula: C16H23ClO11
• Molecular Weight: 426.80 g/mol
• Exact Mass: 426.09
• IUPAC Name: (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
• SMILES: O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]2[C@H](O)CCl
• InChI: InChI=1S/C16H23ClO11/c17-3-7(19)9-14(26-5-6-13(23)25-2-1-16(6,9)24)28-15-12(22)11(21)10(20)8(4-18)27-15/h5,7-12,14-15,18-22,24H,1-4H2/t7-,8-,9+,10-,11+,12+,14+,15+,16+/m1/s1
• InChIKey: ARMMNIKQQDMXLP-MEGNDCMPSA-N
• XLogP: -3.06
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	426.80
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one?

The IUPAC name of (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one (CID 163061571) is (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one.

What is the SMILES notation for (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one?

The canonical SMILES for (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one is O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]2[C@H](O)CCl.

What is the InChIKey of (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one?

The InChIKey is ARMMNIKQQDMXLP-MEGNDCMPSA-N. The full InChI is InChI=1S/C16H23ClO11/c17-3-7(19)9-14(26-5-6-13(23)25-2-1-16(6,9)24)28-15-12(22)11(21)10(20)8(4-18)27-15/h5,7-12,14-15,18-22,24H,1-4H2/t7-,8-,9+,10-,11+,12+,14+,15+,16+/m1/s1.

What are the key properties of (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one?

(3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one has a molecular weight of 426.80 g/mol, XLogP of -3.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 163061571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).