(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one

C12H18O4 — CID 11447472

IUPAC(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
SMILESCC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m0/s1
InChIKeyMQTHRHQDRZPYGH-HEDQKTOPSA-N
MW226.27 g/mol
LogP0.32
Rot. Bonds2

About (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one

(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one (PubChem CID 11447472) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
PubChem CID11447472
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
SMILESCC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m0/s1
InChIKeyMQTHRHQDRZPYGH-HEDQKTOPSA-N
XLogP0.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one (CID 11447472) is (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one is CC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)C[C@@H]1O.
What is the InChIKey of (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one?
The InChIKey is MQTHRHQDRZPYGH-HEDQKTOPSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m0/s1.
What are the key properties of (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one?
(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one has a molecular weight of 226.27 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11447472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).