ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate

C19H34O4Si — CID 11371667

IUPACethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate
SMILESC=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=CC(O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C19H34O4Si/c1-8-10-14-15(13-18(21)22-9-2)16(20)11-12-17(14)23-24(6,7)19(3,4)5/h8,11-12,14-17,20H,1,9-10,13H2,2-7H3/t14-,15-,16?,17-/m1/s1
InChIKeyDVKPXIAPJZGECJ-FRBBGCKASA-N
MW354.56 g/mol
LogP4.07
Rot. Bonds7

About ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate

ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate (PubChem CID 11371667) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate
PubChem CID11371667
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Nameethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate
SMILESC=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=CC(O)[C@@H]1CC(=O)OCC
InChIInChI=1S/C19H34O4Si/c1-8-10-14-15(13-18(21)22-9-2)16(20)11-12-17(14)23-24(6,7)19(3,4)5/h8,11-12,14-17,20H,1,9-10,13H2,2-7H3/t14-,15-,16?,17-/m1/s1
InChIKeyDVKPXIAPJZGECJ-FRBBGCKASA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate (CID 11371667) is ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate is C=CC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C=CC(O)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate?
The InChIKey is DVKPXIAPJZGECJ-FRBBGCKASA-N. The full InChI is InChI=1S/C19H34O4Si/c1-8-10-14-15(13-18(21)22-9-2)16(20)11-12-17(14)23-24(6,7)19(3,4)5/h8,11-12,14-17,20H,1,9-10,13H2,2-7H3/t14-,15-,16?,17-/m1/s1.
What are the key properties of ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate?
ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate has a molecular weight of 354.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 11371667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).