[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate

C64H104O15Si2 — CID 11389206

IUPAC[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](C[C@@H]1C[C@H](OC)C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COCc3ccccc3)O2)O1)OCOCc1ccccc1
InChIInChI=1S/C64H104O15Si2/c1-44(30-55-35-62(12,67)42-64(77-55)37-54(73-47(4)65)31-51(75-64)28-29-72-80(14,15)60(6,7)8)45(2)59(74-48(5)66)46(3)58(71-43-70-40-50-26-22-19-23-27-50)34-52-32-53(68-13)36-63(76-52)38-56(79-81(16,17)61(9,10)11)33-57(78-63)41-69-39-49-24-20-18-21-25-49/h18-27,45-46,51-59,67H,1,28-43H2,2-17H3/t45-,46-,51+,52+,53+,54+,55+,56+,57-,58-,59+,62+,63+,64-/m1/s1
InChIKeyXAQDMCLFCLMBSF-IQBRCNEISA-N
MW1169.69 g/mol
LogP12.91
Rot. Bonds26

About [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate

[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate (PubChem CID 11389206) has the molecular formula C64H104O15Si2 and a molecular weight of 1169.69 g/mol. Its IUPAC name is [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
PubChem CID11389206
Molecular FormulaC64H104O15Si2
Molecular Weight1169.69 g/mol
Exact Mass1168.69
IUPAC Name[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](C[C@@H]1C[C@H](OC)C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COCc3ccccc3)O2)O1)OCOCc1ccccc1
InChIInChI=1S/C64H104O15Si2/c1-44(30-55-35-62(12,67)42-64(77-55)37-54(73-47(4)65)31-51(75-64)28-29-72-80(14,15)60(6,7)8)45(2)59(74-48(5)66)46(3)58(71-43-70-40-50-26-22-19-23-27-50)34-52-32-53(68-13)36-63(76-52)38-56(79-81(16,17)61(9,10)11)33-57(78-63)41-69-39-49-24-20-18-21-25-49/h18-27,45-46,51-59,67H,1,28-43H2,2-17H3/t45-,46-,51+,52+,53+,54+,55+,56+,57-,58-,59+,62+,63+,64-/m1/s1
InChIKeyXAQDMCLFCLMBSF-IQBRCNEISA-N
XLogP12.91
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.69
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate 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

[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 101095995
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
CID 100977093
(2R,3R)-4-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3-[(4-methoxyphenyl)methoxy]-2-methylbutanal
CID 11205089
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10952304
[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate
CID 46201857
[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate
CID 11060635
(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-(2-hydroxyethyl)-4-methyl-2-(2-triethylsilyloxyethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
CID 10529933
[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11039237
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11701022
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
The IUPAC name of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate (CID 11389206) is [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate.
What is the SMILES notation for [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
The canonical SMILES for [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCO[Si](C)(C)C(C)(C)C)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](C[C@@H]1C[C@H](OC)C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COCc3ccccc3)O2)O1)OCOCc1ccccc1.
What is the InChIKey of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
The InChIKey is XAQDMCLFCLMBSF-IQBRCNEISA-N. The full InChI is InChI=1S/C64H104O15Si2/c1-44(30-55-35-62(12,67)42-64(77-55)37-54(73-47(4)65)31-51(75-64)28-29-72-80(14,15)60(6,7)8)45(2)59(74-48(5)66)46(3)58(71-43-70-40-50-26-22-19-23-27-50)34-52-32-53(68-13)36-63(76-52)38-56(79-81(16,17)61(9,10)11)33-57(78-63)41-69-39-49-24-20-18-21-25-49/h18-27,45-46,51-59,67H,1,28-43H2,2-17H3/t45-,46-,51+,52+,53+,54+,55+,56+,57-,58-,59+,62+,63+,64-/m1/s1.
What are the key properties of [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate?
[(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate has a molecular weight of 1169.69 g/mol, XLogP of 12.91, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R,8S,10S)-2-[(3R,4S,5R,6R)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-(phenylmethoxymethoxy)heptyl]-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate is sourced from PubChem (CID 11389206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).