(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one

C13H22O5 — CID 89338518

IUPAC(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one
SMILESCO[C@@](C)(O[C@@H]1C=CC(=O)C[C@H]1C)[C@](C)(O)OC
InChIInChI=1S/C13H22O5/c1-9-8-10(14)6-7-11(9)18-13(3,17-5)12(2,15)16-4/h6-7,9,11,15H,8H2,1-5H3/t9-,11-,12-,13+/m1/s1
InChIKeyKRJFLARKCAUIMQ-JHEVNIALSA-N
MW258.31 g/mol
LogP1.25
Rot. Bonds5

About (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one

(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one (PubChem CID 89338518) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one
PubChem CID89338518
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one
SMILESCO[C@@](C)(O[C@@H]1C=CC(=O)C[C@H]1C)[C@](C)(O)OC
InChIInChI=1S/C13H22O5/c1-9-8-10(14)6-7-11(9)18-13(3,17-5)12(2,15)16-4/h6-7,9,11,15H,8H2,1-5H3/t9-,11-,12-,13+/m1/s1
InChIKeyKRJFLARKCAUIMQ-JHEVNIALSA-N
XLogP1.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one (CID 89338518) is (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one is CO[C@@](C)(O[C@@H]1C=CC(=O)C[C@H]1C)[C@](C)(O)OC.
What is the InChIKey of (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one?
The InChIKey is KRJFLARKCAUIMQ-JHEVNIALSA-N. The full InChI is InChI=1S/C13H22O5/c1-9-8-10(14)6-7-11(9)18-13(3,17-5)12(2,15)16-4/h6-7,9,11,15H,8H2,1-5H3/t9-,11-,12-,13+/m1/s1.
What are the key properties of (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one?
(4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one has a molecular weight of 258.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(2S,3R)-3-hydroxy-2,3-dimethoxybutan-2-yl]oxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 89338518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).