methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate

C84H118O31Si2 — CID 89076426

About methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate

methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate (PubChem CID 89076426) has the molecular formula C84H118O31Si2 and a molecular weight of 1680.01 g/mol. Its IUPAC name is methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 89076426
• Molecular Formula: C84H118O31Si2
• Molecular Weight: 1680.01 g/mol
• Exact Mass: 1678.72
• IUPAC Name: methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate
• SMILES: CCC1(C(=O)OC)O[C@@H](O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](O[C@H]3C(OC)[C@H]4OCC3(C(=O)OC)O[C@H]4O[C@@H]3C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H](OC)C(OC(C)=O)[C@H]3OC)C(OC(C)=O)[C@H]2OC(C)=O)C(OC)[C@@H](OC)[C@@H]1O[C@@H]1CC(COC(C)=O)[C@@H](OC)[C@H](OC)C1OC
• InChI: InChI=1S/C84H118O31Si2/c1-22-83(79(89)99-20)73(108-57-43-52(44-101-48(2)85)60(91-12)64(93-14)61(57)92-13)67(95-16)69(97-18)77(114-83)112-63-59(46-104-117(82(9,10)11,55-39-31-25-32-40-55)56-41-33-26-34-42-56)110-76(72(107-51(5)88)66(63)105-49(3)86)113-74-68(96-17)70-78(115-84(74,47-102-70)80(90)100-21)111-62-58(109-75(98-19)71(65(62)94-15)106-50(4)87)45-103-116(81(6,7)8,53-35-27-23-28-36-53)54-37-29-24-30-38-54/h23-42,52,57-78H,22,43-47H2,1-21H3/t52?,57-,58?,59?,60-,61?,62-,63-,64+,65+,66+,67-,68?,69?,70-,71?,72?,73+,74+,75+,76+,77-,78-,83?,84?/m1/s1
• InChIKey: AIQBFSFPZHTBFO-NIWWDQPKSA-N
• XLogP: 4.97
• TPSA: 333.17 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1680.01
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate (CID 89076426) is methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate is CCC1(C(=O)OC)O[C@@H](O[C@@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](O[C@H]3C(OC)[C@H]4OCC3(C(=O)OC)O[C@H]4O[C@@H]3C(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H](OC)C(OC(C)=O)[C@H]3OC)C(OC(C)=O)[C@H]2OC(C)=O)C(OC)[C@@H](OC)[C@@H]1O[C@@H]1CC(COC(C)=O)[C@@H](OC)[C@H](OC)C1OC.

What is the InChIKey of methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is AIQBFSFPZHTBFO-NIWWDQPKSA-N. The full InChI is InChI=1S/C84H118O31Si2/c1-22-83(79(89)99-20)73(108-57-43-52(44-101-48(2)85)60(91-12)64(93-14)61(57)92-13)67(95-16)69(97-18)77(114-83)112-63-59(46-104-117(82(9,10)11,55-39-31-25-32-40-55)56-41-33-26-34-42-56)110-76(72(107-51(5)88)66(63)105-49(3)86)113-74-68(96-17)70-78(115-84(74,47-102-70)80(90)100-21)111-62-58(109-75(98-19)71(65(62)94-15)106-50(4)87)45-103-116(81(6,7)8,53-35-27-23-28-36-53)54-37-29-24-30-38-54/h23-42,52,57-78H,22,43-47H2,1-21H3/t52?,57-,58?,59?,60-,61?,62-,63-,64+,65+,66+,67-,68?,69?,70-,71?,72?,73+,74+,75+,76+,77-,78-,83?,84?/m1/s1.

What are the key properties of methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate?

methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 1680.01 g/mol, XLogP of 4.97, 34 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,7S)-3-[(3R,4S,6S)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxyoxan-3-yl]oxy-7-[(2S,4S,5R)-3,4-diacetyloxy-5-[(2R,4S,5S)-5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethoxycyclohexyl]oxy-6-ethyl-3,4-dimethoxy-6-methoxycarbonyloxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-8-methoxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 89076426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).