(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one

C21H24O4 — CID 98084014

IUPAC(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C(C(C2=C(O)C[C@H](C)CC2=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C21H24O4/c1-12-8-15(22)20(16(23)9-12)19(14-6-4-3-5-7-14)21-17(24)10-13(2)11-18(21)25/h3-7,12-13,19,22,24H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyMPEXTZXBEWWPTF-STQMWFEESA-N
MW340.42 g/mol
LogP4.39
Rot. Bonds3

About (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one

(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one (PubChem CID 98084014) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one
PubChem CID98084014
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C(C(C2=C(O)C[C@H](C)CC2=O)c2ccccc2)=C(O)C1
InChIInChI=1S/C21H24O4/c1-12-8-15(22)20(16(23)9-12)19(14-6-4-3-5-7-14)21-17(24)10-13(2)11-18(21)25/h3-7,12-13,19,22,24H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyMPEXTZXBEWWPTF-STQMWFEESA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 134101898
ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one
CID 159170294
2-benzhydryl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 67798472
1-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpiperidine-2,6-dione
CID 95027251
8-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 130036440
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione
CID 7074015
1-[2-(ethylamino)-2-phenylethyl]-4-methylpiperidine-2,6-dione
CID 79507326
2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4639904
3-benzhydryl-2-methylcyclobutan-1-one
CID 13283418
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
(2R)-1-benzhydryl-2-methylazetidin-3-one
CID 92860345

Frequently Asked Questions

What is the IUPAC name of (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one (CID 98084014) is (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one is C[C@@H]1CC(=O)C(C(C2=C(O)C[C@H](C)CC2=O)c2ccccc2)=C(O)C1.
What is the InChIKey of (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one?
The InChIKey is MPEXTZXBEWWPTF-STQMWFEESA-N. The full InChI is InChI=1S/C21H24O4/c1-12-8-15(22)20(16(23)9-12)19(14-6-4-3-5-7-14)21-17(24)10-13(2)11-18(21)25/h3-7,12-13,19,22,24H,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one?
(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 98084014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).