5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione

C16H18ClNO6 — CID 70859752

IUPAC5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione
SMILESCO[C@@H]1OC(CO)[C@@H](C)C(O)C1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H18ClNO6/c1-7-11(6-19)24-16(23-2)12(13(7)20)18-14(21)9-4-3-8(17)5-10(9)15(18)22/h3-5,7,11-13,16,19-20H,6H2,1-2H3/t7-,11?,12?,13?,16-/m1/s1
InChIKeyRRHANWNJTPQFOS-OVHWTTFFSA-N
MW355.77 g/mol
LogP0.67
Rot. Bonds3

About 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione

5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione (PubChem CID 70859752) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione
PubChem CID70859752
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Name5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione
SMILESCO[C@@H]1OC(CO)[C@@H](C)C(O)C1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H18ClNO6/c1-7-11(6-19)24-16(23-2)12(13(7)20)18-14(21)9-4-3-8(17)5-10(9)15(18)22/h3-5,7,11-13,16,19-20H,6H2,1-2H3/t7-,11?,12?,13?,16-/m1/s1
InChIKeyRRHANWNJTPQFOS-OVHWTTFFSA-N
XLogP0.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 50.67
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 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione (CID 70859752) is 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione is CO[C@@H]1OC(CO)[C@@H](C)C(O)C1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione?
The InChIKey is RRHANWNJTPQFOS-OVHWTTFFSA-N. The full InChI is InChI=1S/C16H18ClNO6/c1-7-11(6-19)24-16(23-2)12(13(7)20)18-14(21)9-4-3-8(17)5-10(9)15(18)22/h3-5,7,11-13,16,19-20H,6H2,1-2H3/t7-,11?,12?,13?,16-/m1/s1.
What are the key properties of 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione?
5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione has a molecular weight of 355.77 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 70859752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).