tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate

C26H50O5Si — CID 134878899

IUPACtert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate
SMILESC=CC[C@@H]1[C@H](CCCCC)OCO[C@@](C)(CC(=O)OC(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O5Si/c1-12-14-15-17-21-20(16-13-2)23(31-32(10,11)25(6,7)8)26(9,29-19-28-21)18-22(27)30-24(3,4)5/h13,20-21,23H,2,12,14-19H2,1,3-11H3/t20-,21+,23+,26+/m1/s1
InChIKeyPJJKGISTQMAGEE-ZRAZWPEBSA-N
MW470.77 g/mol
LogP7.01
Rot. Bonds10

About tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate

tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate (PubChem CID 134878899) has the molecular formula C26H50O5Si and a molecular weight of 470.77 g/mol. Its IUPAC name is tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate
PubChem CID134878899
Molecular FormulaC26H50O5Si
Molecular Weight470.77 g/mol
Exact Mass470.34
IUPAC Nametert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate
SMILESC=CC[C@@H]1[C@H](CCCCC)OCO[C@@](C)(CC(=O)OC(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O5Si/c1-12-14-15-17-21-20(16-13-2)23(31-32(10,11)25(6,7)8)26(9,29-19-28-21)18-22(27)30-24(3,4)5/h13,20-21,23H,2,12,14-19H2,1,3-11H3/t20-,21+,23+,26+/m1/s1
InChIKeyPJJKGISTQMAGEE-ZRAZWPEBSA-N
XLogP7.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate (CID 134878899) is tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate is C=CC[C@@H]1[C@H](CCCCC)OCO[C@@](C)(CC(=O)OC(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate?
The InChIKey is PJJKGISTQMAGEE-ZRAZWPEBSA-N. The full InChI is InChI=1S/C26H50O5Si/c1-12-14-15-17-21-20(16-13-2)23(31-32(10,11)25(6,7)8)26(9,29-19-28-21)18-22(27)30-24(3,4)5/h13,20-21,23H,2,12,14-19H2,1,3-11H3/t20-,21+,23+,26+/m1/s1.
What are the key properties of tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate?
tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate has a molecular weight of 470.77 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,5S,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-pentyl-6-prop-2-enyl-1,3-dioxepan-4-yl]acetate is sourced from PubChem (CID 134878899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).