ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate

C25H46O8Si — CID 159047894

IUPACethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate
SMILESC=C[C@H](O)C[C@H](O)CC(=O)OC.C=C[C@H]1C[C@@H](CC(=O)OCC)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C17H32O4Si.C8H14O4/c1-9-13-11-14(12-15(18)19-10-2)21-22(20-13,16(3,4)5)17(6,7)8;1-3-6(9)4-7(10)5-8(11)12-2/h9,13-14H,1,10-12H2,2-8H3;3,6-7,9-10H,1,4-5H2,2H3/t13-,14-;6-,7-/m00/s1
InChIKeyJWWPQMCHDQHCHG-WBGMOMERSA-N
MW502.72 g/mol
LogP4.19
Rot. Bonds9

About ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate

ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate (PubChem CID 159047894) has the molecular formula C25H46O8Si and a molecular weight of 502.72 g/mol. Its IUPAC name is ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate
PubChem CID159047894
Molecular FormulaC25H46O8Si
Molecular Weight502.72 g/mol
Exact Mass502.30
IUPAC Nameethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate
SMILESC=C[C@H](O)C[C@H](O)CC(=O)OC.C=C[C@H]1C[C@@H](CC(=O)OCC)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C17H32O4Si.C8H14O4/c1-9-13-11-14(12-15(18)19-10-2)21-22(20-13,16(3,4)5)17(6,7)8;1-3-6(9)4-7(10)5-8(11)12-2/h9,13-14H,1,10-12H2,2-8H3;3,6-7,9-10H,1,4-5H2,2H3/t13-,14-;6-,7-/m00/s1
InChIKeyJWWPQMCHDQHCHG-WBGMOMERSA-N
XLogP4.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.72
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate?
The IUPAC name of ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate (CID 159047894) is ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate is C=C[C@H](O)C[C@H](O)CC(=O)OC.C=C[C@H]1C[C@@H](CC(=O)OCC)O[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate?
The InChIKey is JWWPQMCHDQHCHG-WBGMOMERSA-N. The full InChI is InChI=1S/C17H32O4Si.C8H14O4/c1-9-13-11-14(12-15(18)19-10-2)21-22(20-13,16(3,4)5)17(6,7)8;1-3-6(9)4-7(10)5-8(11)12-2/h9,13-14H,1,10-12H2,2-8H3;3,6-7,9-10H,1,4-5H2,2H3/t13-,14-;6-,7-/m00/s1.
What are the key properties of ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate?
ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate has a molecular weight of 502.72 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate;methyl (3S,5R)-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 159047894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).