(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one

C51H66O10Si — CID 11411896

IUPAC(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
SMILESCOCOCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C=CC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C51H66O10Si/c1-51(2,3)62(5,6)61-49-46(31-45-42(52)27-28-43(56-33-39-21-13-8-14-22-39)47(60-45)36-55-32-38-19-11-7-12-20-38)59-44(29-30-54-37-53-4)48(57-34-40-23-15-9-16-24-40)50(49)58-35-41-25-17-10-18-26-41/h7-28,43-50H,29-37H2,1-6H3/t43-,44-,45-,46+,47+,48-,49+,50+/m0/s1
InChIKeyZGZFAZZHCTXKHM-AXNZJAQMSA-N
MW867.17 g/mol
LogP9.41
Rot. Bonds22

About (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one

(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one (PubChem CID 11411896) has the molecular formula C51H66O10Si and a molecular weight of 867.17 g/mol. Its IUPAC name is (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one.

Molecular Properties

Compound Name(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
PubChem CID11411896
Molecular FormulaC51H66O10Si
Molecular Weight867.17 g/mol
Exact Mass866.44
IUPAC Name(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
SMILESCOCOCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C=CC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C51H66O10Si/c1-51(2,3)62(5,6)61-49-46(31-45-42(52)27-28-43(56-33-39-21-13-8-14-22-39)47(60-45)36-55-32-38-19-11-7-12-20-38)59-44(29-30-54-37-53-4)48(57-34-40-23-15-9-16-24-40)50(49)58-35-41-25-17-10-18-26-41/h7-28,43-50H,29-37H2,1-6H3/t43-,44-,45-,46+,47+,48-,49+,50+/m0/s1
InChIKeyZGZFAZZHCTXKHM-AXNZJAQMSA-N
XLogP9.41
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.17
LogP ≤ 59.41
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'}

Analyze (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one with MolForge

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Related Compounds

(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 10876215
[(2S,4aR,6R,7R,8S,8aS)-8-[(2S)-3-cyclohexyl-1-methoxy-1-oxopropan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10919312
tert-butyl-[(2R,3R,4R,5S,6S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydrooxepin-7-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 10985727
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
CID 11103700
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303
(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 11284839
(2R,3S,7S)-7-[[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11468594
2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohex-2-en-1-one
CID 11498499

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one?
The IUPAC name of (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one (CID 11411896) is (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one.
What is the SMILES notation for (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one?
The canonical SMILES for (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one is COCOCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C=CC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one?
The InChIKey is ZGZFAZZHCTXKHM-AXNZJAQMSA-N. The full InChI is InChI=1S/C51H66O10Si/c1-51(2,3)62(5,6)61-49-46(31-45-42(52)27-28-43(56-33-39-21-13-8-14-22-39)47(60-45)36-55-32-38-19-11-7-12-20-38)59-44(29-30-54-37-53-4)48(57-34-40-23-15-9-16-24-40)50(49)58-35-41-25-17-10-18-26-41/h7-28,43-50H,29-37H2,1-6H3/t43-,44-,45-,46+,47+,48-,49+,50+/m0/s1.
What are the key properties of (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one?
(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one has a molecular weight of 867.17 g/mol, XLogP of 9.41, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one is sourced from PubChem (CID 11411896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).