methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

C31H56O6Si2 — CID 10864807

IUPACmethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESC=C(O[Si](C)(C)C)[C@H](C)[C@H](C[C@@H]1CC=C[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1)OC
InChIInChI=1S/C31H56O6Si2/c1-23(18-20-30(32)34-8)17-19-28(37-39(12,13)31(4,5)6)21-26-15-14-16-27(35-26)22-29(33-7)24(2)25(3)36-38(9,10)11/h14-15,17-18,20,24,26-29H,3,16,19,21-22H2,1-2,4-13H3/b20-18+,23-17+/t24-,26-,27-,28-,29-/m0/s1
InChIKeyUHPFEFVJTFDBSW-OEBCRNOGSA-N
MW580.96 g/mol
LogP7.95
Rot. Bonds15

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (PubChem CID 10864807) has the molecular formula C31H56O6Si2 and a molecular weight of 580.96 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
PubChem CID10864807
Molecular FormulaC31H56O6Si2
Molecular Weight580.96 g/mol
Exact Mass580.36
IUPAC Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESC=C(O[Si](C)(C)C)[C@H](C)[C@H](C[C@@H]1CC=C[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1)OC
InChIInChI=1S/C31H56O6Si2/c1-23(18-20-30(32)34-8)17-19-28(37-39(12,13)31(4,5)6)21-26-15-14-16-27(35-26)22-29(33-7)24(2)25(3)36-38(9,10)11/h14-15,17-18,20,24,26-29H,3,16,19,21-22H2,1-2,4-13H3/b20-18+,23-17+/t24-,26-,27-,28-,29-/m0/s1
InChIKeyUHPFEFVJTFDBSW-OEBCRNOGSA-N
XLogP7.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.96
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate with MolForge

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Related Compounds

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CID 72701906

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (CID 10864807) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is C=C(O[Si](C)(C)C)[C@H](C)[C@H](C[C@@H]1CC=C[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1)OC.
What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The InChIKey is UHPFEFVJTFDBSW-OEBCRNOGSA-N. The full InChI is InChI=1S/C31H56O6Si2/c1-23(18-20-30(32)34-8)17-19-28(37-39(12,13)31(4,5)6)21-26-15-14-16-27(35-26)22-29(33-7)24(2)25(3)36-38(9,10)11/h14-15,17-18,20,24,26-29H,3,16,19,21-22H2,1-2,4-13H3/b20-18+,23-17+/t24-,26-,27-,28-,29-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate has a molecular weight of 580.96 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-trimethylsilyloxypent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 10864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).