[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate

C52H76O10Si — CID 102380496

IUPAC[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate
SMILESCOCOCC1=C[C@H]([C@@H]2O[C@H](c3ccccc3)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OCOC)[C@](COC(=O)c2ccccc2)(C[C@H](C)[C@@H](C)COCc2ccccc2)CC1
InChIInChI=1S/C52H76O10Si/c1-37(2)63(38(3)4,39(5)6)60-33-47-49(59-36-55-10)48(62-51(61-47)45-24-18-13-19-25-45)46-28-43(32-57-35-54-9)26-27-52(46,34-58-50(53)44-22-16-12-17-23-44)29-40(7)41(8)30-56-31-42-20-14-11-15-21-42/h11-25,28,37-41,46-49,51H,26-27,29-36H2,1-10H3/t40-,41-,46+,47+,48-,49+,51+,52-/m0/s1
InChIKeyADDSQIPNSWFNST-LGCCQUFQSA-N
MW889.26 g/mol
LogP11.33
Rot. Bonds25

About [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate

[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate (PubChem CID 102380496) has the molecular formula C52H76O10Si and a molecular weight of 889.26 g/mol. Its IUPAC name is [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate
PubChem CID102380496
Molecular FormulaC52H76O10Si
Molecular Weight889.26 g/mol
Exact Mass888.52
IUPAC Name[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate
SMILESCOCOCC1=C[C@H]([C@@H]2O[C@H](c3ccccc3)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OCOC)[C@](COC(=O)c2ccccc2)(C[C@H](C)[C@@H](C)COCc2ccccc2)CC1
InChIInChI=1S/C52H76O10Si/c1-37(2)63(38(3)4,39(5)6)60-33-47-49(59-36-55-10)48(62-51(61-47)45-24-18-13-19-25-45)46-28-43(32-57-35-54-9)26-27-52(46,34-58-50(53)44-22-16-12-17-23-44)29-40(7)41(8)30-56-31-42-20-14-11-15-21-42/h11-25,28,37-41,46-49,51H,26-27,29-36H2,1-10H3/t40-,41-,46+,47+,48-,49+,51+,52-/m0/s1
InChIKeyADDSQIPNSWFNST-LGCCQUFQSA-N
XLogP11.33
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.26
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate with MolForge

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Related Compounds

(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile
CID 11308233
(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol
CID 24850809
[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
CID 11082658
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11297335
[(2R,3aS,5R,6R,7S,7aS)-6,7-dibenzoyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 11250165
[(2R,3R,4R)-4-fluoro-5-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 129152365
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
(4R,5R,6R)-5-phenylmethoxy-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-ol
CID 139261347
[(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate
CID 134348979
ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
CID 11080139
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate (CID 102380496) is [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate is COCOCC1=C[C@H]([C@@H]2O[C@H](c3ccccc3)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]2OCOC)[C@](COC(=O)c2ccccc2)(C[C@H](C)[C@@H](C)COCc2ccccc2)CC1.
What is the InChIKey of [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is ADDSQIPNSWFNST-LGCCQUFQSA-N. The full InChI is InChI=1S/C52H76O10Si/c1-37(2)63(38(3)4,39(5)6)60-33-47-49(59-36-55-10)48(62-51(61-47)45-24-18-13-19-25-45)46-28-43(32-57-35-54-9)26-27-52(46,34-58-50(53)44-22-16-12-17-23-44)29-40(7)41(8)30-56-31-42-20-14-11-15-21-42/h11-25,28,37-41,46-49,51H,26-27,29-36H2,1-10H3/t40-,41-,46+,47+,48-,49+,51+,52-/m0/s1.
What are the key properties of [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate?
[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 889.26 g/mol, XLogP of 11.33, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 102380496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).