[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate

C27H44O6Si — CID 6443444

IUPAC[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C34CO4)[C@@]2(COC(=O)/C=C(/C)CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H44O6Si/c1-18-9-11-26(21(13-18)33-22-15-20(28)25(26,6)27(22)17-31-27)16-30-23(29)14-19(2)10-12-32-34(7,8)24(3,4)5/h13-14,20-22,28H,9-12,15-17H2,1-8H3/b19-14-/t20-,21-,22-,25?,26-,27?/m1/s1
InChIKeyDMPPETOKWXKVMP-FLMFUPJTSA-N
MW492.73 g/mol
LogP4.92
Rot. Bonds7

About [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate

[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate (PubChem CID 6443444) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate
PubChem CID6443444
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C34CO4)[C@@]2(COC(=O)/C=C(/C)CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H44O6Si/c1-18-9-11-26(21(13-18)33-22-15-20(28)25(26,6)27(22)17-31-27)16-30-23(29)14-19(2)10-12-32-34(7,8)24(3,4)5/h13-14,20-22,28H,9-12,15-17H2,1-8H3/b19-14-/t20-,21-,22-,25?,26-,27?/m1/s1
InChIKeyDMPPETOKWXKVMP-FLMFUPJTSA-N
XLogP4.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate with MolForge

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Related Compounds

[(1S,2R,9R,10R,11S)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 45359154
[(1S,2R,7R,9R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 163029180
[(1S,2R,7S,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 99727570
[(1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 11473563
[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate
CID 54053295
2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid
CID 146491847
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 45359194
[(1R,2R,7R,9S,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2E,4E,6S,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 162906380
[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (6R,7R)-7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
CID 171319503
(1R,3R,8R,12S,13R,20Z,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
CID 171123441
(18E,20Z)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
CID 5369716
[(1S,2R,7R,9S,12S)-11-acetyloxy-1,5-dimethyl-4,10-dioxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 21140834

Frequently Asked Questions

What is the IUPAC name of [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate?
The IUPAC name of [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate (CID 6443444) is [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate.
What is the SMILES notation for [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate?
The canonical SMILES for [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate is CC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C34CO4)[C@@]2(COC(=O)/C=C(/C)CCO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate?
The InChIKey is DMPPETOKWXKVMP-FLMFUPJTSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-18-9-11-26(21(13-18)33-22-15-20(28)25(26,6)27(22)17-31-27)16-30-23(29)14-19(2)10-12-32-34(7,8)24(3,4)5/h13-14,20-22,28H,9-12,15-17H2,1-8H3/b19-14-/t20-,21-,22-,25?,26-,27?/m1/s1.
What are the key properties of [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate?
[(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate has a molecular weight of 492.73 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R,9R,11R)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enoate is sourced from PubChem (CID 6443444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).