3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane

C62H96O11Si2 — CID 56946245

IUPAC3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
SMILESCOCO[C@H]1[C@@H](OCOC)C[C@@]2(C)O[C@@H](CCCOCc3ccccc3)[C@@H](C)C[C@@H]2O[C@@H]1CC1=CCC[C@@H]2O[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]2O1
InChIInChI=1S/C62H96O11Si2/c1-46-40-57-62(9,72-51(46)34-24-38-65-43-47-26-17-14-18-27-47)42-55(66-44-63-10)58(67-45-64-11)54(71-57)41-48-28-23-33-52-53(69-48)36-37-61(8,73-74(12,13)59(2,3)4)56(70-52)35-25-39-68-75(60(5,6)7,49-29-19-15-20-30-49)50-31-21-16-22-32-50/h14-22,26-32,46,51-58H,23-25,33-45H2,1-13H3/t46-,51-,52-,53+,54+,55-,56+,57-,58+,61-,62+/m0/s1
InChIKeyCELRNTOXXUKEHV-FZUIDNLOSA-N
MW1073.61 g/mol
LogP12.44
Rot. Bonds23

About 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane

3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane (PubChem CID 56946245) has the molecular formula C62H96O11Si2 and a molecular weight of 1073.61 g/mol. Its IUPAC name is 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
PubChem CID56946245
Molecular FormulaC62H96O11Si2
Molecular Weight1073.61 g/mol
Exact Mass1072.65
IUPAC Name3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
SMILESCOCO[C@H]1[C@@H](OCOC)C[C@@]2(C)O[C@@H](CCCOCc3ccccc3)[C@@H](C)C[C@@H]2O[C@@H]1CC1=CCC[C@@H]2O[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]2O1
InChIInChI=1S/C62H96O11Si2/c1-46-40-57-62(9,72-51(46)34-24-38-65-43-47-26-17-14-18-27-47)42-55(66-44-63-10)58(67-45-64-11)54(71-57)41-48-28-23-33-52-53(69-48)36-37-61(8,73-74(12,13)59(2,3)4)56(70-52)35-25-39-68-75(60(5,6)7,49-29-19-15-20-30-49)50-31-21-16-22-32-50/h14-22,26-32,46,51-58H,23-25,33-45H2,1-13H3/t46-,51-,52-,53+,54+,55-,56+,57-,58+,61-,62+/m0/s1
InChIKeyCELRNTOXXUKEHV-FZUIDNLOSA-N
XLogP12.44
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.61
LogP ≤ 512.44
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973
[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
CID 53235803
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
CID 11017661
tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane
CID 177488994
(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11592732
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane
CID 11182421
(2S,5S)-2-[2-[(2S,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-phenylmethoxyoxan-2-yl]ethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxolan-3-ol
CID 178184655
triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane
CID 177463774
tert-butyl-[2-[(2R,3R,4R,5R)-2-(iodomethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]ethoxy]-diphenylsilane
CID 134844367

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane?
The IUPAC name of 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane (CID 56946245) is 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane is COCO[C@H]1[C@@H](OCOC)C[C@@]2(C)O[C@@H](CCCOCc3ccccc3)[C@@H](C)C[C@@H]2O[C@@H]1CC1=CCC[C@@H]2O[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]2O1.
What is the InChIKey of 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane?
The InChIKey is CELRNTOXXUKEHV-FZUIDNLOSA-N. The full InChI is InChI=1S/C62H96O11Si2/c1-46-40-57-62(9,72-51(46)34-24-38-65-43-47-26-17-14-18-27-47)42-55(66-44-63-10)58(67-45-64-11)54(71-57)41-48-28-23-33-52-53(69-48)36-37-61(8,73-74(12,13)59(2,3)4)56(70-52)35-25-39-68-75(60(5,6)7,49-29-19-15-20-30-49)50-31-21-16-22-32-50/h14-22,26-32,46,51-58H,23-25,33-45H2,1-13H3/t46-,51-,52-,53+,54+,55-,56+,57-,58+,61-,62+/m0/s1.
What are the key properties of 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane?
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane has a molecular weight of 1073.61 g/mol, XLogP of 12.44, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 56946245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).