ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate

C22H32O6 — CID 70610300

IUPACethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate
SMILESCCOC(=O)C(=O)C(C)C(=O)CC(=O)C(C)C#C[C@]1(O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C22H32O6/c1-7-28-20(26)19(25)16(4)18(24)13-17(23)14(2)10-12-22(27)15(3)9-8-11-21(22,5)6/h14-16,27H,7-9,11,13H2,1-6H3/t14?,15-,16?,22-/m0/s1
InChIKeyHYQYQZIPZGRUMQ-TZGZVVABSA-N
MW392.49 g/mol
LogP2.50
Rot. Bonds7

About ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate

ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate (PubChem CID 70610300) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate.

Molecular Properties

Compound Nameethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate
PubChem CID70610300
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Nameethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate
SMILESCCOC(=O)C(=O)C(C)C(=O)CC(=O)C(C)C#C[C@]1(O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C22H32O6/c1-7-28-20(26)19(25)16(4)18(24)13-17(23)14(2)10-12-22(27)15(3)9-8-11-21(22,5)6/h14-16,27H,7-9,11,13H2,1-6H3/t14?,15-,16?,22-/m0/s1
InChIKeyHYQYQZIPZGRUMQ-TZGZVVABSA-N
XLogP2.50
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate?
The IUPAC name of ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate (CID 70610300) is ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate.
What is the SMILES notation for ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate?
The canonical SMILES for ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate is CCOC(=O)C(=O)C(C)C(=O)CC(=O)C(C)C#C[C@]1(O)[C@@H](C)CCCC1(C)C.
What is the InChIKey of ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate?
The InChIKey is HYQYQZIPZGRUMQ-TZGZVVABSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-28-20(26)19(25)16(4)18(24)13-17(23)14(2)10-12-22(27)15(3)9-8-11-21(22,5)6/h14-16,27H,7-9,11,13H2,1-6H3/t14?,15-,16?,22-/m0/s1.
What are the key properties of ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate?
ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate has a molecular weight of 392.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3,7-dimethyl-2,4,6-trioxonon-8-ynoate is sourced from PubChem (CID 70610300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).