(4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one

C22H44O8 — CID 159670447

IUPAC(4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one
SMILESCC(C)=O.CC(C)O.CC[C@@H](O)CC(=O)CC(C)=O.CC[C@@H](O)C[C@@H](O)CC(C)=O
InChIInChI=1S/C8H16O3.C8H14O3.C3H8O.C3H6O/c2*1-3-7(10)5-8(11)4-6(2)9;2*1-3(2)4/h7-8,10-11H,3-5H2,1-2H3;7,10H,3-5H2,1-2H3;3-4H,1-2H3;1-2H3/t7-,8+;7-;;/m11../s1
InChIKeyMTXXOYHFWKGRMX-DRSZOZHISA-N
MW436.59 g/mol
LogP2.17
Rot. Bonds10

About (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one

(4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one (PubChem CID 159670447) has the molecular formula C22H44O8 and a molecular weight of 436.59 g/mol. Its IUPAC name is (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one.

Molecular Properties

Compound Name(4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one
PubChem CID159670447
Molecular FormulaC22H44O8
Molecular Weight436.59 g/mol
Exact Mass436.30
IUPAC Name(4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one
SMILESCC(C)=O.CC(C)O.CC[C@@H](O)CC(=O)CC(C)=O.CC[C@@H](O)C[C@@H](O)CC(C)=O
InChIInChI=1S/C8H16O3.C8H14O3.C3H8O.C3H6O/c2*1-3-7(10)5-8(11)4-6(2)9;2*1-3(2)4/h7-8,10-11H,3-5H2,1-2H3;7,10H,3-5H2,1-2H3;3-4H,1-2H3;1-2H3/t7-,8+;7-;;/m11../s1
InChIKeyMTXXOYHFWKGRMX-DRSZOZHISA-N
XLogP2.17
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R,6R)-4,6-dihydroxyoctan-2-one
CID 58846635
(4R)-4-hydroxyhexan-2-one;propanal;propan-2-one
CID 158804070
(3R,5R)-heptane-3,5-diol
CID 12641368
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
(6R)-6-methylnonane-2,4-dione
CID 98210989
(2R,10R)-2,4,8,10-tetrahydroxyundecan-6-one
CID 10609736
7-ethyl-6,8-dihydroxyundecane-2,4-dione
CID 57154392
butan-2-one;pentan-3-ol
CID 159181592
3,5-dihydroxyheptan-2-one
CID 139533007
5-hydroxy-3-methylheptanoic acid
CID 143025483

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one?
The IUPAC name of (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one (CID 159670447) is (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one.
What is the SMILES notation for (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one?
The canonical SMILES for (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one is CC(C)=O.CC(C)O.CC[C@@H](O)CC(=O)CC(C)=O.CC[C@@H](O)C[C@@H](O)CC(C)=O.
What is the InChIKey of (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one?
The InChIKey is MTXXOYHFWKGRMX-DRSZOZHISA-N. The full InChI is InChI=1S/C8H16O3.C8H14O3.C3H8O.C3H6O/c2*1-3-7(10)5-8(11)4-6(2)9;2*1-3(2)4/h7-8,10-11H,3-5H2,1-2H3;7,10H,3-5H2,1-2H3;3-4H,1-2H3;1-2H3/t7-,8+;7-;;/m11../s1.
What are the key properties of (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one?
(4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one has a molecular weight of 436.59 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4,6-dihydroxyoctan-2-one;(6R)-6-hydroxyoctane-2,4-dione;propan-2-ol;propan-2-one is sourced from PubChem (CID 159670447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).