(5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione

C12H16O4 — CID 11356526

IUPAC(5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione
SMILESCC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)CC1=O
InChIInChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3/b5-4+/t12-/m1/s1
InChIKeyYFSJQGDPFJQBQL-ZYOFXKKJSA-N
MW224.26 g/mol
LogP0.53
Rot. Bonds2

About (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione

(5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione (PubChem CID 11356526) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione
PubChem CID11356526
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione
SMILESCC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)CC1=O
InChIInChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3/b5-4+/t12-/m1/s1
InChIKeyYFSJQGDPFJQBQL-ZYOFXKKJSA-N
XLogP0.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione with MolForge

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Related Compounds

(4R,6S)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
CID 25750965
Acremine A
CID 11447472
(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylcyclohex-2-en-1-one
CID 11736278
Oxosorbicillinol (tautomer)
CID 11219264
Oxosorbicillinol
CID 10015650
2,5-Dihydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 72756150
Sorbicillinol
CID 102249972
Peniginsengin B
CID 139590753
(E,4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-enone
CID 71467238
(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611
3-(3,4-Diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 54189240
4-Hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 162991198

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione (CID 11356526) is (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione is CC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)CC1=O.
What is the InChIKey of (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione?
The InChIKey is YFSJQGDPFJQBQL-ZYOFXKKJSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3/b5-4+/t12-/m1/s1.
What are the key properties of (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione?
(5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 11356526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).