[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate

C42H52O6Si — CID 156676378

IUPAC[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate
SMILESCC[C@]1(C)C[C@H]2O[Si](c3ccccc3)(c3ccccc3)CC23[C@H](COC(C)=O)CC[C@]2(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C42H52O6Si/c1-5-40(4)25-37-42(28-49(48-37,34-17-11-7-12-18-34)35-19-13-8-14-20-35)33(27-46-31(3)43)21-23-41(24-22-36(44)38(41)42)30(2)39(40)47-29-45-26-32-15-9-6-10-16-32/h6-20,30,33,37-39H,5,21-29H2,1-4H3/t30-,33-,37+,38+,39-,40+,41-,42?/m0/s1
InChIKeyTYCUYGFKIHDQBX-ZREZXUPXSA-N
MW680.96 g/mol
LogP7.09
Rot. Bonds10

About [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate

[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate (PubChem CID 156676378) has the molecular formula C42H52O6Si and a molecular weight of 680.96 g/mol. Its IUPAC name is [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate
PubChem CID156676378
Molecular FormulaC42H52O6Si
Molecular Weight680.96 g/mol
Exact Mass680.35
IUPAC Name[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate
SMILESCC[C@]1(C)C[C@H]2O[Si](c3ccccc3)(c3ccccc3)CC23[C@H](COC(C)=O)CC[C@]2(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C42H52O6Si/c1-5-40(4)25-37-42(28-49(48-37,34-17-11-7-12-18-34)35-19-13-8-14-20-35)33(27-46-31(3)43)21-23-41(24-22-36(44)38(41)42)30(2)39(40)47-29-45-26-32-15-9-6-10-16-32/h6-20,30,33,37-39H,5,21-29H2,1-4H3/t30-,33-,37+,38+,39-,40+,41-,42?/m0/s1
InChIKeyTYCUYGFKIHDQBX-ZREZXUPXSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate
CID 156676338
(1S,2S,3S,4S,6R,7R,14S)-4-ethyl-6-hydroxy-2,4,7-trimethyl-14-(3-oxo-4-phenylmethoxybutyl)-3-(phenylmethoxymethoxy)tricyclo[5.4.3.01,8]tetradecan-9-one
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[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
CID 159961983
CID 159961983
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
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CID 129275756
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
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2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate?
The IUPAC name of [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate (CID 156676378) is [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate.
What is the SMILES notation for [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate?
The canonical SMILES for [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate is CC[C@]1(C)C[C@H]2O[Si](c3ccccc3)(c3ccccc3)CC23[C@H](COC(C)=O)CC[C@]2(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1OCOCc1ccccc1.
What is the InChIKey of [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate?
The InChIKey is TYCUYGFKIHDQBX-ZREZXUPXSA-N. The full InChI is InChI=1S/C42H52O6Si/c1-5-40(4)25-37-42(28-49(48-37,34-17-11-7-12-18-34)35-19-13-8-14-20-35)33(27-46-31(3)43)21-23-41(24-22-36(44)38(41)42)30(2)39(40)47-29-45-26-32-15-9-6-10-16-32/h6-20,30,33,37-39H,5,21-29H2,1-4H3/t30-,33-,37+,38+,39-,40+,41-,42?/m0/s1.
What are the key properties of [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate?
[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate has a molecular weight of 680.96 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate is sourced from PubChem (CID 156676378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).