ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate

C20H38O6Si — CID 46197054

IUPACethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C20H38O6Si/c1-9-23-17(22)13-11-10-12-15(26-27(7,8)19(2,3)4)18-16(14-21)24-20(5,6)25-18/h11,13,15-16,18,21H,9-10,12,14H2,1-8H3/b13-11+/t15-,16+,18+/m0/s1
InChIKeyQBRJNZCJHQOQCM-VFULBBGFSA-N
MW402.60 g/mol
LogP3.79
Rot. Bonds9

About ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate

ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate (PubChem CID 46197054) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
PubChem CID46197054
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Nameethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C20H38O6Si/c1-9-23-17(22)13-11-10-12-15(26-27(7,8)19(2,3)4)18-16(14-21)24-20(5,6)25-18/h11,13,15-16,18,21H,9-10,12,14H2,1-8H3/b13-11+/t15-,16+,18+/m0/s1
InChIKeyQBRJNZCJHQOQCM-VFULBBGFSA-N
XLogP3.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate?
The IUPAC name of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate (CID 46197054) is ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate is CCOC(=O)/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate?
The InChIKey is QBRJNZCJHQOQCM-VFULBBGFSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-9-23-17(22)13-11-10-12-15(26-27(7,8)19(2,3)4)18-16(14-21)24-20(5,6)25-18/h11,13,15-16,18,21H,9-10,12,14H2,1-8H3/b13-11+/t15-,16+,18+/m0/s1.
What are the key properties of ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate?
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate has a molecular weight of 402.60 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate is sourced from PubChem (CID 46197054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).