(3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one

C10H18O3 — CID 11735589

IUPAC(3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C10H18O3/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h8-10,12-13H,2-6H2,1H3/t9-,10+/m1/s1
InChIKeyLLSZPGFAJULSES-ZJUUUORDSA-N
MW186.25 g/mol
LogP0.88
Rot. Bonds3

About (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one

(3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one (PubChem CID 11735589) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one
PubChem CID11735589
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C10H18O3/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h8-10,12-13H,2-6H2,1H3/t9-,10+/m1/s1
InChIKeyLLSZPGFAJULSES-ZJUUUORDSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyclohexyl-2-hydroxyacetic acid
CID 271989
(2S)-3-cyclohexyl-2-hydroxypropanoic acid
CID 12756210
(2R)-2-cyclohexyl-2-hydroxyacetic acid
CID 819914
(alphaR)-alpha-Hydroxycyclohexanepropanoic acid
CID 54438349
(2s)-Cyclohexyl(hydroxy)acetic acid
CID 819912
Methyl 3-cyclohexyl-2-hydroxypropanoate
CID 13925900
2-(1-Hydroxyethyl)cyclohexan-1-one
CID 566745
Dodekahydrobenzoin
CID 10867944
1-Cyclohexyl-2-hydroxybutan-1-one
CID 10899121
Methyl 2-cyclohexyl-2-hydroxyacetate
CID 11959078
2-Hydroxy-1-(1-methylcyclohexyl)propan-1-one
CID 85753830
1-Cyclohexyl-4-fluoro-1-hydroxypentan-3-one
CID 134835601

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one?
The IUPAC name of (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one (CID 11735589) is (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one.
What is the SMILES notation for (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one?
The canonical SMILES for (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one is CC(=O)[C@@H](O)[C@@H](O)C1CCCCC1.
What is the InChIKey of (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one?
The InChIKey is LLSZPGFAJULSES-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(11)9(12)10(13)8-5-3-2-4-6-8/h8-10,12-13H,2-6H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one?
(3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one has a molecular weight of 186.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclohexyl-3,4-dihydroxybutan-2-one is sourced from PubChem (CID 11735589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).