ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate

C22H42O4Si — CID 102130930

IUPACethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]1(C)C=O
InChIInChI=1S/C22H42O4Si/c1-10-25-21(24)13-19-18(8)20(11-12-22(19,9)14-23)26-27(15(2)3,16(4)5)17(6)7/h14-20H,10-13H2,1-9H3/t18-,19-,20-,22+/m0/s1
InChIKeyANMMUXONTXZESP-BPBCIEFSSA-N
MW398.66 g/mol
LogP5.75
Rot. Bonds9

About ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate

ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate (PubChem CID 102130930) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate
PubChem CID102130930
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Nameethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]1(C)C=O
InChIInChI=1S/C22H42O4Si/c1-10-25-21(24)13-19-18(8)20(11-12-22(19,9)14-23)26-27(15(2)3,16(4)5)17(6)7/h14-20H,10-13H2,1-9H3/t18-,19-,20-,22+/m0/s1
InChIKeyANMMUXONTXZESP-BPBCIEFSSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate (CID 102130930) is ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate is CCOC(=O)C[C@H]1[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]1(C)C=O.
What is the InChIKey of ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate?
The InChIKey is ANMMUXONTXZESP-BPBCIEFSSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-10-25-21(24)13-19-18(8)20(11-12-22(19,9)14-23)26-27(15(2)3,16(4)5)17(6)7/h14-20H,10-13H2,1-9H3/t18-,19-,20-,22+/m0/s1.
What are the key properties of ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate?
ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate has a molecular weight of 398.66 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,5S,6S)-2-formyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxycyclohexyl]acetate is sourced from PubChem (CID 102130930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).