1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one

C9H16O3 — CID 11008386

IUPAC1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@@H](C)CC[C@@H]1O
InChIInChI=1S/C9H16O3/c1-6(10)5-9-8(11)4-3-7(2)12-9/h7-9,11H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyGDXDHEIQIIZPSF-XHNCKOQMSA-N
MW172.22 g/mol
LogP0.89
Rot. Bonds2

About 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one

1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one (PubChem CID 11008386) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one
PubChem CID11008386
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@@H](C)CC[C@@H]1O
InChIInChI=1S/C9H16O3/c1-6(10)5-9-8(11)4-3-7(2)12-9/h7-9,11H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyGDXDHEIQIIZPSF-XHNCKOQMSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one (CID 11008386) is 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one is CC(=O)C[C@H]1O[C@@H](C)CC[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one?
The InChIKey is GDXDHEIQIIZPSF-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(10)5-9-8(11)4-3-7(2)12-9/h7-9,11H,3-5H2,1-2H3/t7-,8-,9+/m0/s1.
What are the key properties of 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one?
1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one is sourced from PubChem (CID 11008386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).