diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate

C22H30O7 — CID 124775602

IUPACdiethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C22H30O7/c1-5-12-29-15-10-8-14(9-11-15)17-18(20(24)27-6-2)16(23)13-22(4,26)19(17)21(25)28-7-3/h8-11,17-19,26H,5-7,12-13H2,1-4H3/t17-,18-,19+,22+/m1/s1
InChIKeySNBBMVIZPATJKD-IWQHBPENSA-N
MW406.48 g/mol
LogP2.64
Rot. Bonds8

About diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate

diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 124775602) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID124775602
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Namediethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C22H30O7/c1-5-12-29-15-10-8-14(9-11-15)17-18(20(24)27-6-2)16(23)13-22(4,26)19(17)21(25)28-7-3/h8-11,17-19,26H,5-7,12-13H2,1-4H3/t17-,18-,19+,22+/m1/s1
InChIKeySNBBMVIZPATJKD-IWQHBPENSA-N
XLogP2.64
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate (CID 124775602) is diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate is CCCOc1ccc([C@@H]2[C@H](C(=O)OCC)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC)cc1.
What is the InChIKey of diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is SNBBMVIZPATJKD-IWQHBPENSA-N. The full InChI is InChI=1S/C22H30O7/c1-5-12-29-15-10-8-14(9-11-15)17-18(20(24)27-6-2)16(23)13-22(4,26)19(17)21(25)28-7-3/h8-11,17-19,26H,5-7,12-13H2,1-4H3/t17-,18-,19+,22+/m1/s1.
What are the key properties of diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate?
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 124775602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).