(2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione

C12H18O4 — CID 146682789

IUPAC(2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione
SMILESCCC[C@H]1OC2CCCC(=O)C2C(=O)[C@@H]1O
InChIInChI=1S/C12H18O4/c1-2-4-9-11(14)12(15)10-7(13)5-3-6-8(10)16-9/h8-11,14H,2-6H2,1H3/t8?,9-,10?,11-/m1/s1
InChIKeyCINUSHZZDRNYMQ-VGRIYTJTSA-N
MW226.27 g/mol
LogP0.85
Rot. Bonds2

About (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione

(2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione (PubChem CID 146682789) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione
PubChem CID146682789
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione
SMILESCCC[C@H]1OC2CCCC(=O)C2C(=O)[C@@H]1O
InChIInChI=1S/C12H18O4/c1-2-4-9-11(14)12(15)10-7(13)5-3-6-8(10)16-9/h8-11,14H,2-6H2,1H3/t8?,9-,10?,11-/m1/s1
InChIKeyCINUSHZZDRNYMQ-VGRIYTJTSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione?
The IUPAC name of (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione (CID 146682789) is (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione?
The canonical SMILES for (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione is CCC[C@H]1OC2CCCC(=O)C2C(=O)[C@@H]1O.
What is the InChIKey of (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione?
The InChIKey is CINUSHZZDRNYMQ-VGRIYTJTSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-4-9-11(14)12(15)10-7(13)5-3-6-8(10)16-9/h8-11,14H,2-6H2,1H3/t8?,9-,10?,11-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione?
(2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione has a molecular weight of 226.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-propyl-3,4a,6,7,8,8a-hexahydro-2H-chromene-4,5-dione is sourced from PubChem (CID 146682789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).