(4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one

C12H20O6 — CID 166626628

IUPAC(4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(O)(C(O)CC(C)(C)O)C[C@H]1O
InChIInChI=1S/C12H20O6/c1-11(2,16)6-10(15)12(17)5-7(13)8(18-3)4-9(12)14/h4,7,10,13,15-17H,5-6H2,1-3H3/t7-,10?,12?/m1/s1
InChIKeyGHTKZIRUBQGJEV-HJHMRBNKSA-N
MW260.29 g/mol
LogP-0.90
Rot. Bonds4

About (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one

(4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one (PubChem CID 166626628) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one
PubChem CID166626628
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(O)(C(O)CC(C)(C)O)C[C@H]1O
InChIInChI=1S/C12H20O6/c1-11(2,16)6-10(15)12(17)5-7(13)8(18-3)4-9(12)14/h4,7,10,13,15-17H,5-6H2,1-3H3/t7-,10?,12?/m1/s1
InChIKeyGHTKZIRUBQGJEV-HJHMRBNKSA-N
XLogP-0.90
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one?
The IUPAC name of (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one (CID 166626628) is (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)C(O)(C(O)CC(C)(C)O)C[C@H]1O.
What is the InChIKey of (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one?
The InChIKey is GHTKZIRUBQGJEV-HJHMRBNKSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2,16)6-10(15)12(17)5-7(13)8(18-3)4-9(12)14/h4,7,10,13,15-17H,5-6H2,1-3H3/t7-,10?,12?/m1/s1.
What are the key properties of (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one?
(4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one has a molecular weight of 260.29 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1,3-dihydroxy-3-methylbutyl)-4,6-dihydroxy-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 166626628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).