(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

C51H68O10Si — CID 11228303

IUPAC(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
SMILESCOCOCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)CCC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C51H68O10Si/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/h7-26,43-50H,27-37H2,1-6H3/t43-,44-,45-,46+,47+,48-,49+,50+/m0/s1
InChIKeyIMLQGARNTFZFES-AXNZJAQMSA-N
MW869.18 g/mol
LogP9.63
Rot. Bonds22

About (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

(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 (PubChem CID 11228303) has the molecular formula C51H68O10Si and a molecular weight of 869.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11228303
Molecular FormulaC51H68O10Si
Molecular Weight869.18 g/mol
Exact Mass868.46
IUPAC Name(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
SMILESCOCOCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)CCC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C51H68O10Si/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/h7-26,43-50H,27-37H2,1-6H3/t43-,44-,45-,46+,47+,48-,49+,50+/m0/s1
InChIKeyIMLQGARNTFZFES-AXNZJAQMSA-N
XLogP9.63
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.18
LogP ≤ 59.63
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 (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 with MolForge

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Related Compounds

1-[3,4,5-Tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one
CID 54349839
(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
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
(2R,4R,5S,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11123619
(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
(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
CID 11386254
(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
(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
methyl (2R,3S)-4-[(2R,4S,5S,6S)-4,6-dimethoxy-6-(2-methyl-1-phenylmethoxypropan-2-yl)-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11490557
(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
CID 11520900
(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
CID 11585786

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)CCC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is IMLQGARNTFZFES-AXNZJAQMSA-N. The full InChI is InChI=1S/C51H68O10Si/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/h7-26,43-50H,27-37H2,1-6H3/t43-,44-,45-,46+,47+,48-,49+,50+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 869.18 g/mol, XLogP of 9.63, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11228303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).