(1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one

C102H152O16SSi5 — CID 131749843

About (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one

(1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one (PubChem CID 131749843) has the molecular formula C102H152O16SSi5 and a molecular weight of 1806.82 g/mol. Its IUPAC name is (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one
• PubChem CID: 131749843
• Molecular Formula: C102H152O16SSi5
• Molecular Weight: 1806.82 g/mol
• Exact Mass: 1804.96
• IUPAC Name: (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one
• SMILES: C=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]3[C@@H](C(=O)C[C@H]3CC[C@@H]4O[C@@H]5[C@@H](O[C@H](CC(C=C)O[Si](CC)(CC)CC)[C@@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]4O3)S(=O)(=O)c3ccccc3)O2)O1
• InChI: InChI=1S/C102H152O16SSi5/c1-26-62-107-63-46-47-75-65-72(7)85(109-75)60-58-76-64-71(6)73(8)87(110-76)69-88-91(92(106-21)89(112-88)68-78(115-121(24,25)100(12,13)14)70-108-120(22,23)99(9,10)11)98(119(104,105)79-48-36-31-37-49-79)84(103)66-77-59-61-86-93(111-77)97(118-124(102(18,19)20,82-54-42-34-43-55-82)83-56-44-35-45-57-83)96-95(113-86)94(90(114-96)67-74(27-2)116-122(28-3,29-4)30-5)117-123(101(15,16)17,80-50-38-32-39-51-80)81-52-40-33-41-53-81/h26-27,31-57,71,74-78,85-98H,1-2,7-8,28-30,58-70H2,3-6,9-25H3/b47-46+/t71-,74?,75+,76+,77-,78+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98-/m1/s1
• InChIKey: FKKRDQROXVXOHO-JTKAVBDSSA-N
• XLogP: 19.92
• TPSA: 171.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.82
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one?

The IUPAC name of (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one (CID 131749843) is (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one.

What is the SMILES notation for (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one?

The canonical SMILES for (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one is C=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]3[C@@H](C(=O)C[C@H]3CC[C@@H]4O[C@@H]5[C@@H](O[C@H](CC(C=C)O[Si](CC)(CC)CC)[C@@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]4O3)S(=O)(=O)c3ccccc3)O2)O1.

What is the InChIKey of (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one?

The InChIKey is FKKRDQROXVXOHO-JTKAVBDSSA-N. The full InChI is InChI=1S/C102H152O16SSi5/c1-26-62-107-63-46-47-75-65-72(7)85(109-75)60-58-76-64-71(6)73(8)87(110-76)69-88-91(92(106-21)89(112-88)68-78(115-121(24,25)100(12,13)14)70-108-120(22,23)99(9,10)11)98(119(104,105)79-48-36-31-37-49-79)84(103)66-77-59-61-86-93(111-77)97(118-124(102(18,19)20,82-54-42-34-43-55-82)83-56-44-35-45-57-83)96-95(113-86)94(90(114-96)67-74(27-2)116-122(28-3,29-4)30-5)117-123(101(15,16)17,80-50-38-32-39-51-80)81-52-40-33-41-53-81/h26-27,31-57,71,74-78,85-98H,1-2,7-8,28-30,58-70H2,3-6,9-25H3/b47-46+/t71-,74?,75+,76+,77-,78+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98-/m1/s1.

What are the key properties of (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one?

(1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one has a molecular weight of 1806.82 g/mol, XLogP of 19.92, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one is sourced from PubChem (CID 131749843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).