1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone

C8H14O3 — CID 93498647

IUPAC1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
SMILESCC(=O)[C@H]1CC[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H14O3/c1-5(9)6-2-3-7(10)8(11)4-6/h6-8,10-11H,2-4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHSNCSXROAKRSHK-XLPZGREQSA-N
MW158.20 g/mol
LogP0.10
Rot. Bonds1

About 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone

1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone (PubChem CID 93498647) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
PubChem CID93498647
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
SMILESCC(=O)[C@H]1CC[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H14O3/c1-5(9)6-2-3-7(10)8(11)4-6/h6-8,10-11H,2-4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHSNCSXROAKRSHK-XLPZGREQSA-N
XLogP0.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone?
The IUPAC name of 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone (CID 93498647) is 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone is CC(=O)[C@H]1CC[C@@H](O)[C@H](O)C1.
What is the InChIKey of 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone?
The InChIKey is HSNCSXROAKRSHK-XLPZGREQSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(9)6-2-3-7(10)8(11)4-6/h6-8,10-11H,2-4H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone?
1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone has a molecular weight of 158.20 g/mol, XLogP of 0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone is sourced from PubChem (CID 93498647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).