diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate

C18H30O5 — CID 134971693

IUPACdiethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C[C@](C)([C@H](O)C(C)C)C[C@@H]1C
InChIInChI=1S/C18H30O5/c1-7-22-15(20)18(16(21)23-8-2)10-9-17(6,11-13(18)5)14(19)12(3)4/h9-10,12-14,19H,7-8,11H2,1-6H3/t13-,14+,17-/m0/s1
InChIKeyRBFUVZDYUJEZHZ-VBQJREDUSA-N
MW326.43 g/mol
LogP2.72
Rot. Bonds6

About diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate

diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate (PubChem CID 134971693) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate
PubChem CID134971693
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namediethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C[C@](C)([C@H](O)C(C)C)C[C@@H]1C
InChIInChI=1S/C18H30O5/c1-7-22-15(20)18(16(21)23-8-2)10-9-17(6,11-13(18)5)14(19)12(3)4/h9-10,12-14,19H,7-8,11H2,1-6H3/t13-,14+,17-/m0/s1
InChIKeyRBFUVZDYUJEZHZ-VBQJREDUSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
CID 4677798
2,2-Diethyl-pentanoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 13298846
[(1R,3S,7S,8R,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 6604439
6-Exomethylenesimvastatin
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2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7,8a-trimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 7076302
2,2-Dimethyl-butyric acid 2-(1-hydroxy-ethyl)-8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 118718596
2,2-Dimethyl-butyric acid 2-hydroxymethyl-8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 118718597
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate
CID 118718652
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-diethylpentanoate
CID 118718663
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-diethylbutanoate
CID 118718664

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate (CID 134971693) is diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C[C@](C)([C@H](O)C(C)C)C[C@@H]1C.
What is the InChIKey of diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate?
The InChIKey is RBFUVZDYUJEZHZ-VBQJREDUSA-N. The full InChI is InChI=1S/C18H30O5/c1-7-22-15(20)18(16(21)23-8-2)10-9-17(6,11-13(18)5)14(19)12(3)4/h9-10,12-14,19H,7-8,11H2,1-6H3/t13-,14+,17-/m0/s1.
What are the key properties of diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate?
diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 326.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 134971693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).