(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C53H66O5Si2 — CID 11072899

IUPAC(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@]1([C@H]1OC(=O)C3=C1CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C3)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H66O5Si2/c1-10-46-52(8,9)48-45(58-60(51(5,6)7,41-29-19-13-20-30-41)42-31-21-14-22-32-42)37-53(46,57-48)47-43-34-33-38(36-44(43)49(54)56-47)24-23-35-55-59(50(2,3)4,39-25-15-11-16-26-39)40-27-17-12-18-28-40/h10-22,25-32,38,45-48H,1,23-24,33-37H2,2-9H3/t38-,45-,46-,47-,48-,53+/m0/s1
InChIKeySRSLDZBTIBPGAB-PFWHOIOJSA-N
MW839.28 g/mol
LogP9.68
Rot. Bonds13

About (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11072899) has the molecular formula C53H66O5Si2 and a molecular weight of 839.28 g/mol. Its IUPAC name is (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11072899
Molecular FormulaC53H66O5Si2
Molecular Weight839.28 g/mol
Exact Mass838.44
IUPAC Name(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC=C[C@H]1C(C)(C)[C@H]2O[C@]1([C@H]1OC(=O)C3=C1CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C3)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H66O5Si2/c1-10-46-52(8,9)48-45(58-60(51(5,6)7,41-29-19-13-20-30-41)42-31-21-14-22-32-42)37-53(46,57-48)47-43-34-33-38(36-44(43)49(54)56-47)24-23-35-55-59(50(2,3)4,39-25-15-11-16-26-39)40-27-17-12-18-28-40/h10-22,25-32,38,45-48H,1,23-24,33-37H2,2-9H3/t38-,45-,46-,47-,48-,53+/m0/s1
InChIKeySRSLDZBTIBPGAB-PFWHOIOJSA-N
XLogP9.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.28
LogP ≤ 59.68
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'}

Analyze (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 11430470
[(S)-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-[4-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-ethenylcyclohexen-1-yl]methyl] acetate
CID 101189794
[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-[4-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]-2-(hydroxymethyl)cyclohexen-1-yl]methyl] acetate
CID 24939739
4-[(4R,5R)-4,5-bis(ethenyl)-2-prop-2-enyl-1,3-dioxolan-2-yl]butoxy-tert-butyl-diphenylsilane
CID 101179874
(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-10-methyltricyclo[4.4.0.02,10]dec-6-en-3-one
CID 117070662
(5S)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]pyrrolidin-2-one
CID 45103028
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexen-1-yl]-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl] acetate
CID 11411434
[(S)-[(1S,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-(2-ethenylcyclohexen-1-yl)methyl] acetate
CID 15974333
(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(iodomethyl)-4-methyl-1,3-dioxan-2-one
CID 11027918
tert-butyl-diphenyl-undec-10-enoxysilane
CID 25058521

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 11072899) is (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is C=C[C@H]1C(C)(C)[C@H]2O[C@]1([C@H]1OC(=O)C3=C1CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C3)C[C@@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is SRSLDZBTIBPGAB-PFWHOIOJSA-N. The full InChI is InChI=1S/C53H66O5Si2/c1-10-46-52(8,9)48-45(58-60(51(5,6)7,41-29-19-13-20-30-41)42-31-21-14-22-32-42)37-53(46,57-48)47-43-34-33-38(36-44(43)49(54)56-47)24-23-35-55-59(50(2,3)4,39-25-15-11-16-26-39)40-27-17-12-18-28-40/h10-22,25-32,38,45-48H,1,23-24,33-37H2,2-9H3/t38-,45-,46-,47-,48-,53+/m0/s1.
What are the key properties of (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
(3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 839.28 g/mol, XLogP of 9.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11072899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).