4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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

C52H88O10Si2 — CID 11007519

IUPAC4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)/C=C/[C@H](OC(=O)CCC(=O)OCC=C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C52H88O10Si2/c1-16-22-32-51(46(28-25-41(8)38-49(55)57-37-18-3)59-48(54)30-29-47(53)56-36-17-2)34-35-52(62-51)33-31-42(9)44(60-52)26-23-40(7)24-27-45(61-63(14,15)50(11,12)13)43(10)39-58-64(19-4,20-5)21-6/h17-18,23-25,27-28,38,42-46H,2-3,16,19-22,26,29-37,39H2,1,4-15H3/b27-24+,28-25+,40-23+,41-38+/t42-,43-,44+,45-,46-,51+,52-/m0/s1
InChIKeyDHZMBABRGFNCBX-YUEWGZFISA-N
MW929.44 g/mol
LogP12.83
Rot. Bonds28

About 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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 11007519) has the molecular formula C52H88O10Si2 and a molecular weight of 929.44 g/mol. Its IUPAC name is 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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 CID11007519
Molecular FormulaC52H88O10Si2
Molecular Weight929.44 g/mol
Exact Mass928.59
IUPAC Name4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)/C=C/[C@H](OC(=O)CCC(=O)OCC=C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1
InChIInChI=1S/C52H88O10Si2/c1-16-22-32-51(46(28-25-41(8)38-49(55)57-37-18-3)59-48(54)30-29-47(53)56-36-17-2)34-35-52(62-51)33-31-42(9)44(60-52)26-23-40(7)24-27-45(61-63(14,15)50(11,12)13)43(10)39-58-64(19-4,20-5)21-6/h17-18,23-25,27-28,38,42-46H,2-3,16,19-22,26,29-37,39H2,1,4-15H3/b27-24+,28-25+,40-23+,41-38+/t42-,43-,44+,45-,46-,51+,52-/m0/s1
InChIKeyDHZMBABRGFNCBX-YUEWGZFISA-N
XLogP12.83
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.44
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
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)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
[(2R,3S,5E,7E,9R,10S,11E,13S)-9-[[(3aS,4R,7S,7aS)-6,6-dimethyl-7-(2-methylpropanoyloxy)-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-10-ethyl-6,8,12-trimethylhexadeca-5,7,11,15-tetraen-3-yl] (2E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]penta-2,4-dienoate
CID 122228004
(2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,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 134857708
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054

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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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 11007519) is 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)/C=C/[C@H](OC(=O)CCC(=O)OCC=C)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](CC)(CC)CC)O2)O1.
What is the InChIKey of 4-O-[(1S,2E,4E)-1-[(2R,5S,8S,9R)-2-butyl-9-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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 DHZMBABRGFNCBX-YUEWGZFISA-N. The full InChI is InChI=1S/C52H88O10Si2/c1-16-22-32-51(46(28-25-41(8)38-49(55)57-37-18-3)59-48(54)30-29-47(53)56-36-17-2)34-35-52(62-51)33-31-42(9)44(60-52)26-23-40(7)24-27-45(61-63(14,15)50(11,12)13)43(10)39-58-64(19-4,20-5)21-6/h17-18,23-25,27-28,38,42-46H,2-3,16,19-22,26,29-37,39H2,1,4-15H3/b27-24+,28-25+,40-23+,41-38+/t42-,43-,44+,45-,46-,51+,52-/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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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 929.44 g/mol, XLogP of 12.83, 28 rotatable bonds, 0 hydrogen bond donors, and 10 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)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-triethylsilyloxyocta-2,4-dienyl]-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 11007519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).