(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one

C7H10O3 — CID 164781620

IUPAC(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
SMILESC[C@]1(O)C=CC(=O)C[C@H]1O
InChIInChI=1S/C7H10O3/c1-7(10)3-2-5(8)4-6(7)9/h2-3,6,9-10H,4H2,1H3/t6-,7+/m1/s1
InChIKeyWKJFRQXFSJGSED-RQJHMYQMSA-N
MW142.15 g/mol
LogP-0.37
Rot. Bonds

About (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one

(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one (PubChem CID 164781620) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
PubChem CID164781620
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
SMILESC[C@]1(O)C=CC(=O)C[C@H]1O
InChIInChI=1S/C7H10O3/c1-7(10)3-2-5(8)4-6(7)9/h2-3,6,9-10H,4H2,1H3/t6-,7+/m1/s1
InChIKeyWKJFRQXFSJGSED-RQJHMYQMSA-N
XLogP-0.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-hydroxy-5-methylcyclohex-2-en-1-one
CID 11693909
4,4-dimethyl-5-(methylamino)cyclohex-2-en-1-one
CID 18320375
(4aS,5R,8aS)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 135046117
(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
(3aR,7aR)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 10374646
(4aS,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 11030378
(4aR,8aS)-4a-methyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
CID 130985820
(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 71665668
(4R)-4-hydroxycyclopent-2-en-1-one
CID 6558436
5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 74326237

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one (CID 164781620) is (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one is C[C@]1(O)C=CC(=O)C[C@H]1O.
What is the InChIKey of (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one?
The InChIKey is WKJFRQXFSJGSED-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H10O3/c1-7(10)3-2-5(8)4-6(7)9/h2-3,6,9-10H,4H2,1H3/t6-,7+/m1/s1.
What are the key properties of (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one?
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one has a molecular weight of 142.15 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 164781620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).