2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate

C88H162O21Si5 — CID 11115953

About 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate

2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate (PubChem CID 11115953) has the molecular formula C88H162O21Si5 and a molecular weight of 1696.67 g/mol. Its IUPAC name is 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate.

Molecular Properties

• Compound Name: 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
• PubChem CID: 11115953
• Molecular Formula: C88H162O21Si5
• Molecular Weight: 1696.67 g/mol
• Exact Mass: 1695.05
• IUPAC Name: 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
• SMILES: C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCOC(=O)COC)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]3O[C@@](OC)([C@@H](O[Si](CC)(CC)CC)[C@@H]4OC=C[C@H](O[Si](CC)(CC)CC)[C@H]4C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C)O2)O1
• InChI: InChI=1S/C88H162O21Si5/c1-31-112(32-2,33-3)107-77-46-48-97-81(65(77)14)82(108-113(34-4,35-5)36-6)88(95-26)58-78(106-111(29,30)84(20,21)22)64(13)76(104-88)44-42-40-41-43-68-51-74(105-110(27,28)83(17,18)19)57-86(100-68)55-71(94-25)52-70(102-86)53-75(91)63(12)80(99-67(16)90)62(11)61(10)49-73-54-85(23,109-114(37-7,38-8)39-9)60-87(103-73)56-72(98-66(15)89)50-69(101-87)45-47-96-79(92)59-93-24/h41,43,46,48,62-65,68-74,76-78,80-82H,10,31-40,42,44-45,47,49-60H2,1-9,11-30H3/b43-41-/t62-,63-,64+,65-,68+,69+,70+,71+,72+,73+,74+,76-,77+,78+,80+,81-,82+,85+,86+,87-,88-/m1/s1
• InChIKey: FPYGHAMASJMVGA-FZYROVMNSA-N
• XLogP: 20.12
• TPSA: 225.19 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.67
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?

The IUPAC name of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate (CID 11115953) is 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate.

What is the SMILES notation for 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?

The canonical SMILES for 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCOC(=O)COC)O2)O1)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]3O[C@@](OC)([C@@H](O[Si](CC)(CC)CC)[C@@H]4OC=C[C@H](O[Si](CC)(CC)CC)[C@H]4C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C)O2)O1.

What is the InChIKey of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?

The InChIKey is FPYGHAMASJMVGA-FZYROVMNSA-N. The full InChI is InChI=1S/C88H162O21Si5/c1-31-112(32-2,33-3)107-77-46-48-97-81(65(77)14)82(108-113(34-4,35-5)36-6)88(95-26)58-78(106-111(29,30)84(20,21)22)64(13)76(104-88)44-42-40-41-43-68-51-74(105-110(27,28)83(17,18)19)57-86(100-68)55-71(94-25)52-70(102-86)53-75(91)63(12)80(99-67(16)90)62(11)61(10)49-73-54-85(23,109-114(37-7,38-8)39-9)60-87(103-73)56-72(98-66(15)89)50-69(101-87)45-47-96-79(92)59-93-24/h41,43,46,48,62-65,68-74,76-78,80-82H,10,31-40,42,44-45,47,49-60H2,1-9,11-30H3/b43-41-/t62-,63-,64+,65-,68+,69+,70+,71+,72+,73+,74+,76-,77+,78+,80+,81-,82+,85+,86+,87-,88-/m1/s1.

What are the key properties of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?

2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate has a molecular weight of 1696.67 g/mol, XLogP of 20.12, 43 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methyl-6-[(S)-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-triethylsilyloxymethyl]oxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate is sourced from PubChem (CID 11115953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).