methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate

C34H56O6Si — CID 51051083

IUPACmethyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@@H]1O[C@]2(CC[C@@H]1C)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)C=O)O2
InChIInChI=1S/C34H56O6Si/c1-24(13-17-31(28(5)23-35)40-41(10,11)33(6,7)8)12-15-29-26(3)18-20-34(38-29)21-19-27(4)30(39-34)16-14-25(2)22-32(36)37-9/h12-14,16-17,22-23,26-31H,15,18-21H2,1-11H3/b16-14+,17-13+,24-12+,25-22+/t26-,27-,28-,29+,30-,31-,34-/m0/s1
InChIKeyGTXSYZNYHYZBLA-SHBDDHLWSA-N
MW588.90 g/mol
LogP8.11
Rot. Bonds11

About methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate

methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate (PubChem CID 51051083) has the molecular formula C34H56O6Si and a molecular weight of 588.90 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
PubChem CID51051083
Molecular FormulaC34H56O6Si
Molecular Weight588.90 g/mol
Exact Mass588.38
IUPAC Namemethyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@@H]1O[C@]2(CC[C@@H]1C)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)C=O)O2
InChIInChI=1S/C34H56O6Si/c1-24(13-17-31(28(5)23-35)40-41(10,11)33(6,7)8)12-15-29-26(3)18-20-34(38-29)21-19-27(4)30(39-34)16-14-25(2)22-32(36)37-9/h12-14,16-17,22-23,26-31H,15,18-21H2,1-11H3/b16-14+,17-13+,24-12+,25-22+/t26-,27-,28-,29+,30-,31-,34-/m0/s1
InChIKeyGTXSYZNYHYZBLA-SHBDDHLWSA-N
XLogP8.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate (CID 51051083) is methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)/C=C/[C@@H]1O[C@]2(CC[C@@H]1C)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)C=O)O2.
What is the InChIKey of methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is GTXSYZNYHYZBLA-SHBDDHLWSA-N. The full InChI is InChI=1S/C34H56O6Si/c1-24(13-17-31(28(5)23-35)40-41(10,11)33(6,7)8)12-15-29-26(3)18-20-34(38-29)21-19-27(4)30(39-34)16-14-25(2)22-32(36)37-9/h12-14,16-17,22-23,26-31H,15,18-21H2,1-11H3/b16-14+,17-13+,24-12+,25-22+/t26-,27-,28-,29+,30-,31-,34-/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 588.90 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 51051083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).