1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone

C10H18O3 — CID 59138394

IUPAC1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H18O3/c1-5-6(2)10(7(3)11)13-8(4)9(5)12/h5-6,8-10,12H,1-4H3/t5-,6-,8?,9?,10-/m0/s1
InChIKeyIVYUJSQRUYKAOK-RGYAZWNKSA-N
MW186.25 g/mol
LogP1.00
Rot. Bonds1

About 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone

1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone (PubChem CID 59138394) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone
PubChem CID59138394
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H18O3/c1-5-6(2)10(7(3)11)13-8(4)9(5)12/h5-6,8-10,12H,1-4H3/t5-,6-,8?,9?,10-/m0/s1
InChIKeyIVYUJSQRUYKAOK-RGYAZWNKSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone (CID 59138394) is 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone is CC(=O)[C@H]1OC(C)C(O)[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone?
The InChIKey is IVYUJSQRUYKAOK-RGYAZWNKSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-6(2)10(7(3)11)13-8(4)9(5)12/h5-6,8-10,12H,1-4H3/t5-,6-,8?,9?,10-/m0/s1.
What are the key properties of 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone?
1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone has a molecular weight of 186.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-5-hydroxy-3,4,6-trimethyloxan-2-yl]ethanone is sourced from PubChem (CID 59138394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).