(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one

C9H16O2 — CID 11030066

IUPAC(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one
SMILESC[C@H]1[C@H](C)[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C9H16O2/c1-5-6(2)8(4)11-9(10)7(5)3/h5-8H,1-4H3/t5-,6-,7+,8+/m0/s1
InChIKeyZWRZKKNYNKDRHO-RULNZFCNSA-N
MW156.22 g/mol
LogP1.84
Rot. Bonds

About (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one

(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one (PubChem CID 11030066) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one
PubChem CID11030066
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one
SMILESC[C@H]1[C@H](C)[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C9H16O2/c1-5-6(2)8(4)11-9(10)7(5)3/h5-8H,1-4H3/t5-,6-,7+,8+/m0/s1
InChIKeyZWRZKKNYNKDRHO-RULNZFCNSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one?
The IUPAC name of (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one (CID 11030066) is (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one is C[C@H]1[C@H](C)[C@@H](C)C(=O)O[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one?
The InChIKey is ZWRZKKNYNKDRHO-RULNZFCNSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6(2)8(4)11-9(10)7(5)3/h5-8H,1-4H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one?
(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one is sourced from PubChem (CID 11030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).