(4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one

C9H16O3 — CID 14780938

IUPAC(4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one
SMILESCC(C)(C)[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C9H16O3/c1-9(2,3)7-4-6(10)5-8(11)12-7/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyAJTBXEGYLJXRNL-RQJHMYQMSA-N
MW172.22 g/mol
LogP1.10
Rot. Bonds

About (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one

(4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one (PubChem CID 14780938) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one
PubChem CID14780938
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one
SMILESCC(C)(C)[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C9H16O3/c1-9(2,3)7-4-6(10)5-8(11)12-7/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyAJTBXEGYLJXRNL-RQJHMYQMSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one (CID 14780938) is (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one is CC(C)(C)[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one?
The InChIKey is AJTBXEGYLJXRNL-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,3)7-4-6(10)5-8(11)12-7/h6-7,10H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one?
(4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-tert-butyl-4-hydroxyoxan-2-one is sourced from PubChem (CID 14780938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).