(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one

C8H12O4 — CID 90797097

IUPAC(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@H](OC)[C@H]1O
InChIInChI=1S/C8H12O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3,7-8,10H,4H2,1-2H3/t7-,8+/m1/s1
InChIKeyZVIMNTDSBITKQW-SFYZADRCSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds2

About (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one

(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one (PubChem CID 90797097) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one
PubChem CID90797097
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@H](OC)[C@H]1O
InChIInChI=1S/C8H12O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3,7-8,10H,4H2,1-2H3/t7-,8+/m1/s1
InChIKeyZVIMNTDSBITKQW-SFYZADRCSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 5275344
2-Cyclohexen-1-one, 4,5-dihydroxy-3-methoxy-5-methyl-, (4R,5S)-
CID 11389660
(4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one
CID 5275345
Spaeropsidone
CID 10820808
Lepidepyrone
CID 16742973
(4S,5R)-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 101371409
(-)-Sphaeropsidone
CID 52951186
(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 131080225
4,5-Dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 72828494
4,5,6-Trihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 78381196
Botrysphone B
CID 132487892
Epispaeropsidone
CID 10654467

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one (CID 90797097) is (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one is COC1=CC(=O)C[C@@H](OC)[C@H]1O.
What is the InChIKey of (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one?
The InChIKey is ZVIMNTDSBITKQW-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3,7-8,10H,4H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one?
(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 90797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).