[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane

C17H32O3Si — CID 10380828

IUPAC[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1O[C@H]2CCCO[C@@H]2CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-13-16(20-21(5,6)17(2,3)4)11-10-14-15(19-13)9-8-12-18-14/h7,13-16H,1,8-12H2,2-6H3/t13-,14-,15+,16+/m1/s1
InChIKeySSZRBKZLKPLWER-WCVJEAGWSA-N
MW312.53 g/mol
LogP4.29
Rot. Bonds3

About [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane

[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10380828) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10380828
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1O[C@H]2CCCO[C@@H]2CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-13-16(20-21(5,6)17(2,3)4)11-10-14-15(19-13)9-8-12-18-14/h7,13-16H,1,8-12H2,2-6H3/t13-,14-,15+,16+/m1/s1
InChIKeySSZRBKZLKPLWER-WCVJEAGWSA-N
XLogP4.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[(2R,3R,6R)-2-dodecyl-6-ethenyloxan-3-yl]oxy-dimethylsilane
CID 24808853
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CID 56593729
tert-butyl-[(2R,3R,6S)-2-dodecyl-6-ethenyloxan-3-yl]oxy-dimethylsilane
CID 101545939
tert-butyl-[(2R,3S,5R,6S)-2-ethenyl-6-ethyl-5-methoxyoxan-3-yl]oxy-dimethylsilane
CID 134842406
[(2R,3S)-2-but-3-enyloxepan-3-yl]oxy-tert-butyl-dimethylsilane
CID 9971146
tert-butyl-dimethyl-[(2R,3S)-2-pent-4-enyloxan-3-yl]oxysilane
CID 10636839
tert-butyl-[(2R,3S)-2-ethenyloxepan-3-yl]oxy-dimethylsilane
CID 10858107
Tert-butyl-[6-(methoxymethyl)-2-prop-2-enyloxan-3-yl]oxy-dimethylsilane
CID 57928140
[(2R,4aR,6R,9aS)-2-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methoxy-tert-butyl-dimethylsilane
CID 10359041
[(1S,3R,6S,7R,9S,12R,14S,15R)-15-[dimethyl(prop-2-enyl)silyl]oxy-7,14-bis(ethenyl)-2,8,13-trioxatricyclo[10.5.0.03,9]heptadecan-6-yl]oxy-dimethyl-prop-2-enylsilane
CID 11409825
[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-dimethyl-prop-2-enylsilane
CID 11415233
(1R,3S,8R,11S)-13,13-dimethyl-2,7,12-trioxa-13-silatricyclo[9.5.0.03,8]hexadec-15-ene
CID 11448573

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane (CID 10380828) is [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane is C=C[C@H]1O[C@H]2CCCO[C@@H]2CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SSZRBKZLKPLWER-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-7-13-16(20-21(5,6)17(2,3)4)11-10-14-15(19-13)9-8-12-18-14/h7,13-16H,1,8-12H2,2-6H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
[(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 312.53 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7S,9aR)-6-ethenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10380828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).