4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate

C51H78O11Si — CID 10876687

IUPAC4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)/C=C/[C@H](C)[C@H](/C=C/C(C)=C/C[C@H]1O[C@]2(CC[C@@H]1C)CC[C@](CCCC)([C@H](/C=C/C(C)=C/C(=O)OCC=C)OC(=O)CCC(=O)OCC=C)O2)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H78O11Si/c1-14-18-30-50(44(25-21-39(6)37-48(55)58-36-17-4)59-47(54)28-27-46(53)57-35-16-3)32-33-51(62-50)31-29-41(8)42(60-51)23-19-38(5)20-24-43(61-63(12,13)49(9,10)11)40(7)22-26-45(52)56-34-15-2/h15-17,19-22,24-26,37,40-44H,2-4,14,18,23,27-36H2,1,5-13H3/b24-20+,25-21+,26-22+,38-19+,39-37+/t40-,41-,42+,43-,44-,50+,51-/m0/s1
InChIKeyRYIYGHFMPIYYTI-OPZOHAQJSA-N
MW895.26 g/mol
LogP11.09
Rot. Bonds26

About 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate

4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate (PubChem CID 10876687) has the molecular formula C51H78O11Si and a molecular weight of 895.26 g/mol. Its IUPAC name is 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate
PubChem CID10876687
Molecular FormulaC51H78O11Si
Molecular Weight895.26 g/mol
Exact Mass894.53
IUPAC Name4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)/C=C/[C@H](C)[C@H](/C=C/C(C)=C/C[C@H]1O[C@]2(CC[C@@H]1C)CC[C@](CCCC)([C@H](/C=C/C(C)=C/C(=O)OCC=C)OC(=O)CCC(=O)OCC=C)O2)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H78O11Si/c1-14-18-30-50(44(25-21-39(6)37-48(55)58-36-17-4)59-47(54)28-27-46(53)57-35-16-3)32-33-51(62-50)31-29-41(8)42(60-51)23-19-38(5)20-24-43(61-63(12,13)49(9,10)11)40(7)22-26-45(52)56-34-15-2/h15-17,19-22,24-26,37,40-44H,2-4,14,18,23,27-36H2,1,5-13H3/b24-20+,25-21+,26-22+,38-19+,39-37+/t40-,41-,42+,43-,44-,50+,51-/m0/s1
InChIKeyRYIYGHFMPIYYTI-OPZOHAQJSA-N
XLogP11.09
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.26
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate with MolForge

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Launch Full Analysis

Related Compounds

(2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 10865248
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11354737
(2E,4S,5S,6E,8E)-5-acetyloxy-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid
CID 44341516
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-methoxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 44341898
Reveromycin F
CID 53310438
Reveromycin G
CID 53310439
CID 44341610
CID 44341610
Reveromycin B
CID 139586216
ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 11158287
methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 11455151
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
CID 25145880
methyl (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 134836195

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate?
The IUPAC name of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate (CID 10876687) is 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate.
What is the SMILES notation for 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate?
The canonical SMILES for 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate is C=CCOC(=O)/C=C/[C@H](C)[C@H](/C=C/C(C)=C/C[C@H]1O[C@]2(CC[C@@H]1C)CC[C@](CCCC)([C@H](/C=C/C(C)=C/C(=O)OCC=C)OC(=O)CCC(=O)OCC=C)O2)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate?
The InChIKey is RYIYGHFMPIYYTI-OPZOHAQJSA-N. The full InChI is InChI=1S/C51H78O11Si/c1-14-18-30-50(44(25-21-39(6)37-48(55)58-36-17-4)59-47(54)28-27-46(53)57-35-16-3)32-33-51(62-50)31-29-41(8)42(60-51)23-19-38(5)20-24-43(61-63(12,13)49(9,10)11)40(7)22-26-45(52)56-34-15-2/h15-17,19-22,24-26,37,40-44H,2-4,14,18,23,27-36H2,1,5-13H3/b24-20+,25-21+,26-22+,38-19+,39-37+/t40-,41-,42+,43-,44-,50+,51-/m0/s1.
What are the key properties of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate?
4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate has a molecular weight of 895.26 g/mol, XLogP of 11.09, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-oxo-10-prop-2-enoxydeca-2,4,8-trienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-4-methyl-6-oxo-6-prop-2-enoxyhexa-2,4-dienyl] 1-O-prop-2-enyl butanedioate is sourced from PubChem (CID 10876687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).