cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one

C8H14O3 — CID 13239186

IUPACcis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
SMILESO=C1C[C@@H](CO)C[C@@H](CO)C1
InChIInChI=1S/C8H14O3/c9-4-6-1-7(5-10)3-8(11)2-6/h6-7,9-10H,1-5H2/t6-,7+
InChIKeyULBOQELOXZSALR-KNVOCYPGSA-N
MW158.20 g/mol
LogP-0.04
Rot. Bonds2

About cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one

cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one (PubChem CID 13239186) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
PubChem CID13239186
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namecis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
SMILESO=C1C[C@@H](CO)C[C@@H](CO)C1
InChIInChI=1S/C8H14O3/c9-4-6-1-7(5-10)3-8(11)2-6/h6-7,9-10H,1-5H2/t6-,7+
InChIKeyULBOQELOXZSALR-KNVOCYPGSA-N
XLogP-0.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
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cis-(3R,5S)-3-hydroxy-5-propylcyclohexan-1-one
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trans-(3R,5R)-3,5-dimethoxycyclohexan-1-one
CID 22213714
(3S)-3-(2-hydroxyethyl)cyclopentan-1-one
CID 71387530
7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
CID 91990168
3-(2-aminoethyl)cyclobutan-1-one;hydrochloride
CID 121207911
3-(3-methylbut-3-enyl)cyclobutan-1-one
CID 123834136
5-(hydroxymethyl)cyclohex-2-en-1-one
CID 13073151
[3-(bromomethyl)cyclobutyl]methanol
CID 155920804
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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one (CID 13239186) is cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one is O=C1C[C@@H](CO)C[C@@H](CO)C1.
What is the InChIKey of cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one?
The InChIKey is ULBOQELOXZSALR-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H14O3/c9-4-6-1-7(5-10)3-8(11)2-6/h6-7,9-10H,1-5H2/t6-,7+.
What are the key properties of cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one?
cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one has a molecular weight of 158.20 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 13239186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).