tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate

C24H38O5Si — CID 86588778

IUPACtert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C\C=C\C#C[Si](C)(C)C
InChIInChI=1S/C24H38O5Si/c1-23(2,3)29-22(25)19-26-18-21-20(14-10-7-8-13-17-30(4,5)6)27-24(28-21)15-11-9-12-16-24/h7-8,10,14,20-21H,9,11-12,15-16,18-19H2,1-6H3/b8-7+,14-10-/t20-,21+/m1/s1
InChIKeyGBYFESIBMVQQQT-ISSGHXKXSA-N
MW434.65 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate

tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate (PubChem CID 86588778) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
PubChem CID86588778
Molecular FormulaC24H38O5Si
Molecular Weight434.65 g/mol
Exact Mass434.25
IUPAC Nametert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C\C=C\C#C[Si](C)(C)C
InChIInChI=1S/C24H38O5Si/c1-23(2,3)29-22(25)19-26-18-21-20(14-10-7-8-13-17-30(4,5)6)27-24(28-21)15-11-9-12-16-24/h7-8,10,14,20-21H,9,11-12,15-16,18-19H2,1-6H3/b8-7+,14-10-/t20-,21+/m1/s1
InChIKeyGBYFESIBMVQQQT-ISSGHXKXSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate with MolForge

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Related Compounds

2-[[(4S,5R)-5-[(1E,3E)-6-(trimethylsilyl)-1,3-hexadien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid, 1,1-dimethylethyl ester
CID 86588772
3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid
CID 87267398
3,3-dimethyl-2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid
CID 87267485
tert-butyl 2-[[(2S,3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
CID 90797831
tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 91263391
3,3-dimethyl-2-[[(2S,3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid
CID 123404276
tert-butyl 2-[[(2S,3R)-3-[(1E,3E)-hexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
CID 140056768
tert-butyl 2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
CID 140477952
2-[[(3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid
CID 173227443
2-[[(2S,3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetic acid
CID 173227444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate (CID 86588778) is tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate is CC(C)(C)OC(=O)COC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C\C=C\C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate?
The InChIKey is GBYFESIBMVQQQT-ISSGHXKXSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-23(2,3)29-22(25)19-26-18-21-20(14-10-7-8-13-17-30(4,5)6)27-24(28-21)15-11-9-12-16-24/h7-8,10,14,20-21H,9,11-12,15-16,18-19H2,1-6H3/b8-7+,14-10-/t20-,21+/m1/s1.
What are the key properties of tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate?
tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate has a molecular weight of 434.65 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S,3R)-3-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate is sourced from PubChem (CID 86588778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).