(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione

C8H12O4 — CID 102223088

IUPAC(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@](C)(O)[C@H](C)C1=O
InChIInChI=1S/C8H12O4/c1-4-6(9)5(2)12-7(10)8(4,3)11/h4-5,11H,1-3H3/t4-,5+,8-/m1/s1
InChIKeyROHFHCFJGJHZLX-GLDDHUGJSA-N
MW172.18 g/mol
LogP-0.11
Rot. Bonds

About (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione

(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione (PubChem CID 102223088) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione.

Molecular Properties

Compound Name(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione
PubChem CID102223088
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione
SMILESC[C@@H]1OC(=O)[C@](C)(O)[C@H](C)C1=O
InChIInChI=1S/C8H12O4/c1-4-6(9)5(2)12-7(10)8(4,3)11/h4-5,11H,1-3H3/t4-,5+,8-/m1/s1
InChIKeyROHFHCFJGJHZLX-GLDDHUGJSA-N
XLogP-0.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione?
The IUPAC name of (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione (CID 102223088) is (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione.
What is the SMILES notation for (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione?
The canonical SMILES for (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione is C[C@@H]1OC(=O)[C@](C)(O)[C@H](C)C1=O.
What is the InChIKey of (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione?
The InChIKey is ROHFHCFJGJHZLX-GLDDHUGJSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-6(9)5(2)12-7(10)8(4,3)11/h4-5,11H,1-3H3/t4-,5+,8-/m1/s1.
What are the key properties of (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione?
(3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione has a molecular weight of 172.18 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-3-hydroxy-3,4,6-trimethyloxane-2,5-dione is sourced from PubChem (CID 102223088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).