(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one

C10H16O2 — CID 102481196

IUPAC(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC1=C(C)[C@H](C(C)C)[C@@H](O)C1=O
InChIInChI=1S/C10H16O2/c1-5(2)8-6(3)7(4)9(11)10(8)12/h5,8,10,12H,1-4H3/t8-,10+/m0/s1
InChIKeyWNGQZJSKMYECQB-WCBMZHEXSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds1

About (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one

(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one (PubChem CID 102481196) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one
PubChem CID102481196
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one
SMILESCC1=C(C)[C@H](C(C)C)[C@@H](O)C1=O
InChIInChI=1S/C10H16O2/c1-5(2)8-6(3)7(4)9(11)10(8)12/h5,8,10,12H,1-4H3/t8-,10+/m0/s1
InChIKeyWNGQZJSKMYECQB-WCBMZHEXSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-hydroxy-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 75089010
cis-(4S,6R)-4,5,6-trihydroxycyclohexane-1,2,3-trione
CID 67207406
(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 15894675
(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
CID 10678545
4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 22298139
3,4-dimethylbicyclo[3.2.2]non-3-en-2-one
CID 171410862
2,3,4,5,6-pentamethylcyclohex-2-en-1-one
CID 20756072
7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
CID 123217831
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 11137697
(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one (CID 102481196) is (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one is CC1=C(C)[C@H](C(C)C)[C@@H](O)C1=O.
What is the InChIKey of (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is WNGQZJSKMYECQB-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O2/c1-5(2)8-6(3)7(4)9(11)10(8)12/h5,8,10,12H,1-4H3/t8-,10+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one?
(4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-2,3-dimethyl-4-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 102481196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).