prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate

C100H181ClO22Si6 — CID 11378429

About prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate

prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate (PubChem CID 11378429) has the molecular formula C100H181ClO22Si6 and a molecular weight of 1939.49 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate
• PubChem CID: 11378429
• Molecular Formula: C100H181ClO22Si6
• Molecular Weight: 1939.49 g/mol
• Exact Mass: 1937.13
• IUPAC Name: prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate
• SMILES: C=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]3C[C@H](OC)C[C@@]4(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]5O[C@@](OC)([C@@H](O[Si](CC)(CC)CC)[C@@H]6O[C@H](CC(=C)C[C@@H](/C=C/C(=C)Cl)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@H]6C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5C)O4)O3)O2)O1
• InChI: InChI=1S/C100H181ClO22Si6/c1-36-53-109-89(105)61-80-59-82(110-75(18)102)64-99(115-80)67-97(26,123-129(43-8,44-9)45-10)62-83(116-99)56-69(12)71(14)91(111-76(19)103)72(15)85(104)60-79-58-81(107-27)63-98(114-79)65-84(119-125(32,33)95(20,21)22)57-77(113-98)49-47-46-48-50-86-73(16)88(120-126(34,35)96(23,24)25)66-100(108-28,117-86)94(122-128(40-5,41-6)42-7)93-74(17)92(121-127(37-2,38-3)39-4)90(106)87(112-93)55-68(11)54-78(52-51-70(13)101)118-124(29,30)31/h36,47,49,51-52,71-74,77-84,86-88,90-94,106H,1,11-13,37-46,48,50,53-67H2,2-10,14-35H3/b49-47-,52-51+/t71-,72-,73+,74-,77+,78-,79+,80-,81+,82+,83+,84+,86-,87-,88+,90-,91+,92-,93-,94+,97+,98+,99-,100-/m1/s1
• InChIKey: WOIXSKPUDGYFNR-QJPLMSKBSA-N
• XLogP: 23.74
• TPSA: 245.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.49
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate?

The IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate (CID 11378429) is prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate.

What is the SMILES notation for prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate?

The canonical SMILES for prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate is C=CCOC(=O)C[C@H]1C[C@H](OC(C)=O)C[C@@]2(C[C@@](C)(O[Si](CC)(CC)CC)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]3C[C@H](OC)C[C@@]4(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](/C=C\CCC[C@H]5O[C@@](OC)([C@@H](O[Si](CC)(CC)CC)[C@@H]6O[C@H](CC(=C)C[C@@H](/C=C/C(=C)Cl)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](CC)(CC)CC)[C@H]6C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5C)O4)O3)O2)O1.

What is the InChIKey of prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate?

The InChIKey is WOIXSKPUDGYFNR-QJPLMSKBSA-N. The full InChI is InChI=1S/C100H181ClO22Si6/c1-36-53-109-89(105)61-80-59-82(110-75(18)102)64-99(115-80)67-97(26,123-129(43-8,44-9)45-10)62-83(116-99)56-69(12)71(14)91(111-76(19)103)72(15)85(104)60-79-58-81(107-27)63-98(114-79)65-84(119-125(32,33)95(20,21)22)57-77(113-98)49-47-46-48-50-86-73(16)88(120-126(34,35)96(23,24)25)66-100(108-28,117-86)94(122-128(40-5,41-6)42-7)93-74(17)92(121-127(37-2,38-3)39-4)90(106)87(112-93)55-68(11)54-78(52-51-70(13)101)118-124(29,30)31/h36,47,49,51-52,71-74,77-84,86-88,90-94,106H,1,11-13,37-46,48,50,53-67H2,2-10,14-35H3/b49-47-,52-51+/t71-,72-,73+,74-,77+,78-,79+,80-,81+,82+,83+,84+,86-,87-,88+,90-,91+,92-,93-,94+,97+,98+,99-,100-/m1/s1.

What are the key properties of prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate?

prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate has a molecular weight of 1939.49 g/mol, XLogP of 23.74, 50 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2S,4S,6S,8R,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-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-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]acetate is sourced from PubChem (CID 11378429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).