(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one

C38H60O5Si2 — CID 11114968

IUPAC(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one
SMILESCOc1ccc(COCCCCCCC2=C[C@@H]3C(=O)[C@H](C2)[C@H](O[Si](C)(C)C(C)(C)C)Cc2c3coc2[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C38H60O5Si2/c1-37(2,3)44(8,9)36-31-24-34(43-45(10,11)38(4,5)6)32-23-28(22-30(35(32)39)33(31)26-42-36)16-14-12-13-15-21-41-25-27-17-19-29(40-7)20-18-27/h17-20,22,26,30,32,34H,12-16,21,23-25H2,1-11H3/t30-,32+,34+/m0/s1
InChIKeyHRIICGMZSHALNP-DEIXXNFJSA-N
MW653.07 g/mol
LogP9.72
Rot. Bonds13

About (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one

(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one (PubChem CID 11114968) has the molecular formula C38H60O5Si2 and a molecular weight of 653.07 g/mol. Its IUPAC name is (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one.

Molecular Properties

Compound Name(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one
PubChem CID11114968
Molecular FormulaC38H60O5Si2
Molecular Weight653.07 g/mol
Exact Mass652.40
IUPAC Name(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one
SMILESCOc1ccc(COCCCCCCC2=C[C@@H]3C(=O)[C@H](C2)[C@H](O[Si](C)(C)C(C)(C)C)Cc2c3coc2[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C38H60O5Si2/c1-37(2,3)44(8,9)36-31-24-34(43-45(10,11)38(4,5)6)32-23-28(22-30(35(32)39)33(31)26-42-36)16-14-12-13-15-21-41-25-27-17-19-29(40-7)20-18-27/h17-20,22,26,30,32,34H,12-16,21,23-25H2,1-11H3/t30-,32+,34+/m0/s1
InChIKeyHRIICGMZSHALNP-DEIXXNFJSA-N
XLogP9.72
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 59.72
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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Related Compounds

[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate
CID 11083022
(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one
CID 11992053
(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
CID 11115408
(4S,6R)-6-[(1R)-2-[2-[tert-butyl(dimethyl)silyl]-4-iodofuran-3-yl]-1-hydroxyethyl]-4-[6-[(4-methoxyphenyl)methoxy]hexyl]cyclohex-2-en-1-one
CID 10974385
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexanal
CID 101366005
N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide
CID 177401441
1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799162

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one?
The IUPAC name of (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one (CID 11114968) is (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one.
What is the SMILES notation for (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one?
The canonical SMILES for (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one is COc1ccc(COCCCCCCC2=C[C@@H]3C(=O)[C@H](C2)[C@H](O[Si](C)(C)C(C)(C)C)Cc2c3coc2[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one?
The InChIKey is HRIICGMZSHALNP-DEIXXNFJSA-N. The full InChI is InChI=1S/C38H60O5Si2/c1-37(2,3)44(8,9)36-31-24-34(43-45(10,11)38(4,5)6)32-23-28(22-30(35(32)39)33(31)26-42-36)16-14-12-13-15-21-41-25-27-17-19-29(40-7)20-18-27/h17-20,22,26,30,32,34H,12-16,21,23-25H2,1-11H3/t30-,32+,34+/m0/s1.
What are the key properties of (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one?
(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one has a molecular weight of 653.07 g/mol, XLogP of 9.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one is sourced from PubChem (CID 11114968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).