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

C16H20ClNO5 — CID 71132224

IUPAC6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one
SMILESCO[C@@H]1OC(CO)[C@@H](C)C(O)C1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H20ClNO5/c1-8-12(7-19)23-16(22-2)13(14(8)20)18-6-9-3-4-10(17)5-11(9)15(18)21/h3-5,8,12-14,16,19-20H,6-7H2,1-2H3/t8-,12?,13?,14?,16-/m1/s1
InChIKeyNYEVQPUGOJUGHT-BIVARCBPSA-N
MW341.79 g/mol
LogP1.02
Rot. Bonds3

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

6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one (PubChem CID 71132224) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one
PubChem CID71132224
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one
SMILESCO[C@@H]1OC(CO)[C@@H](C)C(O)C1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H20ClNO5/c1-8-12(7-19)23-16(22-2)13(14(8)20)18-6-9-3-4-10(17)5-11(9)15(18)21/h3-5,8,12-14,16,19-20H,6-7H2,1-2H3/t8-,12?,13?,14?,16-/m1/s1
InChIKeyNYEVQPUGOJUGHT-BIVARCBPSA-N
XLogP1.02
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one (CID 71132224) is 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one is CO[C@@H]1OC(CO)[C@@H](C)C(O)C1N1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one?
The InChIKey is NYEVQPUGOJUGHT-BIVARCBPSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-8-12(7-19)23-16(22-2)13(14(8)20)18-6-9-3-4-10(17)5-11(9)15(18)21/h3-5,8,12-14,16,19-20H,6-7H2,1-2H3/t8-,12?,13?,14?,16-/m1/s1.
What are the key properties of 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one?
6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one has a molecular weight of 341.79 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71132224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).