(1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one

C44H58O7Si2 — CID 11764130

IUPAC(1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one
SMILESC=C(COCOc1ccc(OC)cc1)[C@@]1(O[Si](CC)(CC)CC)[C@@H]2CC[C@H]1[C@@H]1OC(=O)C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C12
InChIInChI=1S/C44H58O7Si2/c1-9-52(10-2,11-3)51-44(32(4)30-47-31-48-34-24-22-33(46-8)23-25-34)38-26-27-39(44)41-40(38)37(42(45)50-41)28-29-49-53(43(5,6)7,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-25,38-39,41H,4,9-11,26-31H2,1-3,5-8H3/t38-,39+,41+,44-/m1/s1
InChIKeyUKVOJZDNNRBGBQ-CLGFEVEWSA-N
MW755.11 g/mol
LogP8.59
Rot. Bonds18

About (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one

(1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one (PubChem CID 11764130) has the molecular formula C44H58O7Si2 and a molecular weight of 755.11 g/mol. Its IUPAC name is (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one.

Molecular Properties

Compound Name(1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one
PubChem CID11764130
Molecular FormulaC44H58O7Si2
Molecular Weight755.11 g/mol
Exact Mass754.37
IUPAC Name(1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one
SMILESC=C(COCOc1ccc(OC)cc1)[C@@]1(O[Si](CC)(CC)CC)[C@@H]2CC[C@H]1[C@@H]1OC(=O)C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C12
InChIInChI=1S/C44H58O7Si2/c1-9-52(10-2,11-3)51-44(32(4)30-47-31-48-34-24-22-33(46-8)23-25-34)38-26-27-39(44)41-40(38)37(42(45)50-41)28-29-49-53(43(5,6)7,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-25,38-39,41H,4,9-11,26-31H2,1-3,5-8H3/t38-,39+,41+,44-/m1/s1
InChIKeyUKVOJZDNNRBGBQ-CLGFEVEWSA-N
XLogP8.59
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.11
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one with MolForge

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Related Compounds

3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 142794272
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2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
tert-butyl-[2-[(2R,3R,4R,5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-trimethylsilyloxyprop-2-enyl]-3-(4-methoxyphenoxy)-5-methyl-4-triethylsilyloxyoxan-2-yl]ethoxy]-diphenylsilane
CID 10509934
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
CID 52937203
2-bromo-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(4-methoxyphenyl)-6-trimethylsilylcyclohexa-2,5-dien-1-one
CID 25260245
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557
(3aS,6S,6aR)-6-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-3a-methyl-2-phenyl-6,6a-dihydrofuro[3,4-d][1,3]oxazol-4-one
CID 102377727
(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
CID 102361173
trans-ethyl (1R,2S)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-1-methyl-5-oxocyclopentane-1-carboxylate
CID 10973043

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one?
The IUPAC name of (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one (CID 11764130) is (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one.
What is the SMILES notation for (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one?
The canonical SMILES for (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one is C=C(COCOc1ccc(OC)cc1)[C@@]1(O[Si](CC)(CC)CC)[C@@H]2CC[C@H]1[C@@H]1OC(=O)C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C12.
What is the InChIKey of (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one?
The InChIKey is UKVOJZDNNRBGBQ-CLGFEVEWSA-N. The full InChI is InChI=1S/C44H58O7Si2/c1-9-52(10-2,11-3)51-44(32(4)30-47-31-48-34-24-22-33(46-8)23-25-34)38-26-27-39(44)41-40(38)37(42(45)50-41)28-29-49-53(43(5,6)7,35-18-14-12-15-19-35)36-20-16-13-17-21-36/h12-25,38-39,41H,4,9-11,26-31H2,1-3,5-8H3/t38-,39+,41+,44-/m1/s1.
What are the key properties of (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one?
(1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one has a molecular weight of 755.11 g/mol, XLogP of 8.59, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,10R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-10-[3-[(4-methoxyphenoxy)methoxy]prop-1-en-2-yl]-10-triethylsilyloxy-3-oxatricyclo[5.2.1.02,6]dec-5-en-4-one is sourced from PubChem (CID 11764130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).