1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone

C8H14O7 — CID 139696884

IUPAC1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
SMILESCC(=O)C1(O)[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-2(9)8(15)6(13)4(11)3(10)5(12)7(8)14/h3-7,10-15H,1H3/t3?,4-,5-,6-,7+,8?/m0/s1
InChIKeyASEHVUQRAZBQFU-MICXMKHPSA-N
MW222.19 g/mol
LogP-3.88
Rot. Bonds1

About 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone

1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone (PubChem CID 139696884) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
PubChem CID139696884
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
SMILESCC(=O)C1(O)[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-2(9)8(15)6(13)4(11)3(10)5(12)7(8)14/h3-7,10-15H,1H3/t3?,4-,5-,6-,7+,8?/m0/s1
InChIKeyASEHVUQRAZBQFU-MICXMKHPSA-N
XLogP-3.88
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
The IUPAC name of 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone (CID 139696884) is 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone is CC(=O)C1(O)[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
The InChIKey is ASEHVUQRAZBQFU-MICXMKHPSA-N. The full InChI is InChI=1S/C8H14O7/c1-2(9)8(15)6(13)4(11)3(10)5(12)7(8)14/h3-7,10-15H,1H3/t3?,4-,5-,6-,7+,8?/m0/s1.
What are the key properties of 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone?
1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone has a molecular weight of 222.19 g/mol, XLogP of -3.88, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone is sourced from PubChem (CID 139696884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).