1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate

C17H30O5 — CID 90392273

IUPAC1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)C(C)(O)CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C17H30O5/c1-6-21-16(19)17(5,20)10-15(18)22-14-9-12(4)7-8-13(14)11(2)3/h11-14,20H,6-10H2,1-5H3/t12-,13+,14-,17?/m0/s1
InChIKeyPKFOPBVDTKQZKA-QYCFJQJSSA-N
MW314.42 g/mol
LogP2.69
Rot. Bonds6

About 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate

1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate (PubChem CID 90392273) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate
PubChem CID90392273
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)C(C)(O)CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C17H30O5/c1-6-21-16(19)17(5,20)10-15(18)22-14-9-12(4)7-8-13(14)11(2)3/h11-14,20H,6-10H2,1-5H3/t12-,13+,14-,17?/m0/s1
InChIKeyPKFOPBVDTKQZKA-QYCFJQJSSA-N
XLogP2.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate (CID 90392273) is 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate is CCOC(=O)C(C)(O)CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate?
The InChIKey is PKFOPBVDTKQZKA-QYCFJQJSSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-21-16(19)17(5,20)10-15(18)22-14-9-12(4)7-8-13(14)11(2)3/h11-14,20H,6-10H2,1-5H3/t12-,13+,14-,17?/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate?
1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate has a molecular weight of 314.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 90392273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).