[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate

C56H78O11Si — CID 101174350

IUPAC[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
SMILESC=C[C@@]1(C)O[C@@]2(C)C[C@@H](OCc3ccccc3)[C@](C)(CCOCc3ccccc3)O[C@@H]2C[C@@H]1OC(=O)C(C)C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H78O11Si/c1-12-53(6)47(32-48-56(9,67-53)34-49(59-36-40-24-18-14-19-25-40)54(7,65-48)28-29-58-35-39-22-16-13-17-23-39)63-50(57)38(2)30-42-44(66-68(10,11)52(3,4)5)33-55(8)46(61-42)31-43-45(64-55)37-60-51(62-43)41-26-20-15-21-27-41/h12-27,38,42-49,51H,1,28-37H2,2-11H3/t38?,42-,43-,44+,45+,46+,47-,48+,49+,51+,53+,54-,55-,56-/m0/s1
InChIKeyLWEXXEWYRNQJRB-SKLUFRBQSA-N
MW955.31 g/mol
LogP11.00
Rot. Bonds16

About [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate

[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate (PubChem CID 101174350) has the molecular formula C56H78O11Si and a molecular weight of 955.31 g/mol. Its IUPAC name is [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
PubChem CID101174350
Molecular FormulaC56H78O11Si
Molecular Weight955.31 g/mol
Exact Mass954.53
IUPAC Name[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
SMILESC=C[C@@]1(C)O[C@@]2(C)C[C@@H](OCc3ccccc3)[C@](C)(CCOCc3ccccc3)O[C@@H]2C[C@@H]1OC(=O)C(C)C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H78O11Si/c1-12-53(6)47(32-48-56(9,67-53)34-49(59-36-40-24-18-14-19-25-40)54(7,65-48)28-29-58-35-39-22-16-13-17-23-39)63-50(57)38(2)30-42-44(66-68(10,11)52(3,4)5)33-55(8)46(61-42)31-43-45(64-55)37-60-51(62-43)41-26-20-15-21-27-41/h12-27,38,42-49,51H,1,28-37H2,2-11H3/t38?,42-,43-,44+,45+,46+,47-,48+,49+,51+,53+,54-,55-,56-/m0/s1
InChIKeyLWEXXEWYRNQJRB-SKLUFRBQSA-N
XLogP11.00
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.31
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
CID 135048502
[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate
CID 101161640
(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
CID 10896475
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036
2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 11732265
[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] 2-[(2R,3S,4aR,6R,8S,8aS)-3-hydroxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11193747
[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
CID 16720144
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one
CID 11051025
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol
CID 10865530
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate
CID 173270962

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate?
The IUPAC name of [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate (CID 101174350) is [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate.
What is the SMILES notation for [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate?
The canonical SMILES for [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate is C=C[C@@]1(C)O[C@@]2(C)C[C@@H](OCc3ccccc3)[C@](C)(CCOCc3ccccc3)O[C@@H]2C[C@@H]1OC(=O)C(C)C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate?
The InChIKey is LWEXXEWYRNQJRB-SKLUFRBQSA-N. The full InChI is InChI=1S/C56H78O11Si/c1-12-53(6)47(32-48-56(9,67-53)34-49(59-36-40-24-18-14-19-25-40)54(7,65-48)28-29-58-35-39-22-16-13-17-23-39)63-50(57)38(2)30-42-44(66-68(10,11)52(3,4)5)33-55(8)46(61-42)31-43-45(64-55)37-60-51(62-43)41-26-20-15-21-27-41/h12-27,38,42-49,51H,1,28-37H2,2-11H3/t38?,42-,43-,44+,45+,46+,47-,48+,49+,51+,53+,54-,55-,56-/m0/s1.
What are the key properties of [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate?
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate has a molecular weight of 955.31 g/mol, XLogP of 11.00, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate is sourced from PubChem (CID 101174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).