(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one

C11H18O2 — CID 11499326

IUPAC(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one
SMILESCC1=CC(=O)[C@@H](C)[C@@H](C(C)(C)C)O1
InChIInChI=1S/C11H18O2/c1-7-6-9(12)8(2)10(13-7)11(3,4)5/h6,8,10H,1-5H3/t8-,10+/m1/s1
InChIKeyQOIBJOZABXCOHJ-SCZZXKLOSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds

About (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one

(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one (PubChem CID 11499326) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one
PubChem CID11499326
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one
SMILESCC1=CC(=O)[C@@H](C)[C@@H](C(C)(C)C)O1
InChIInChI=1S/C11H18O2/c1-7-6-9(12)8(2)10(13-7)11(3,4)5/h6,8,10H,1-5H3/t8-,10+/m1/s1
InChIKeyQOIBJOZABXCOHJ-SCZZXKLOSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one (CID 11499326) is (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one is CC1=CC(=O)[C@@H](C)[C@@H](C(C)(C)C)O1.
What is the InChIKey of (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is QOIBJOZABXCOHJ-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-6-9(12)8(2)10(13-7)11(3,4)5/h6,8,10H,1-5H3/t8-,10+/m1/s1.
What are the key properties of (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one?
(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 11499326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).