(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one

C9H16O4 — CID 51693574

IUPAC(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
SMILESCC[C@@]1(C)C(=O)O[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C9H16O4/c1-3-9(2)7(11)4-6(5-10)13-8(9)12/h6-7,10-11H,3-5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyNZDCMZSBPFPWFX-BKPPORCPSA-N
MW188.22 g/mol
LogP0.07
Rot. Bonds2

About (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one

(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one (PubChem CID 51693574) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
PubChem CID51693574
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
SMILESCC[C@@]1(C)C(=O)O[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C9H16O4/c1-3-9(2)7(11)4-6(5-10)13-8(9)12/h6-7,10-11H,3-5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyNZDCMZSBPFPWFX-BKPPORCPSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
The IUPAC name of (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one (CID 51693574) is (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one.
What is the SMILES notation for (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
The canonical SMILES for (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one is CC[C@@]1(C)C(=O)O[C@@H](CO)C[C@@H]1O.
What is the InChIKey of (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
The InChIKey is NZDCMZSBPFPWFX-BKPPORCPSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-9(2)7(11)4-6(5-10)13-8(9)12/h6-7,10-11H,3-5H2,1-2H3/t6-,7+,9-/m1/s1.
What are the key properties of (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one is sourced from PubChem (CID 51693574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).