(4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one

C7H10O4 — CID 102454118

IUPAC(4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3,5,7,9-10H,2H2,1H3/t5-,7-/m1/s1
InChIKeyRJRRUORUKVHBSR-IYSWYEEDSA-N
MW158.15 g/mol
LogP-0.79
Rot. Bonds1

About (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one

(4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one (PubChem CID 102454118) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
PubChem CID102454118
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3,5,7,9-10H,2H2,1H3/t5-,7-/m1/s1
InChIKeyRJRRUORUKVHBSR-IYSWYEEDSA-N
XLogP-0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
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
(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
2-Cyclohexen-3,6-diol-1-one
CID 10942433
Epispaeropsidone
CID 10654467

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one (CID 102454118) is (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
The InChIKey is RJRRUORUKVHBSR-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H10O4/c1-11-6-3-4(8)2-5(9)7(6)10/h3,5,7,9-10H,2H2,1H3/t5-,7-/m1/s1.
What are the key properties of (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one?
(4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one has a molecular weight of 158.15 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 102454118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).