(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid

C30H48O6Si — CID 11284005

IUPAC(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid
SMILESC=C1C[C@H](C/C=C/C(C/C(C)=C\C=C\C(=O)O)O[Si](C)(C)C(C)(C)C)O[C@H](/C=C(\C)C[C@H]2O[C@@H]2CO)C1
InChIInChI=1S/C30H48O6Si/c1-21(11-9-14-29(32)33)15-25(36-37(7,8)30(4,5)6)13-10-12-24-16-22(2)17-26(34-24)18-23(3)19-27-28(20-31)35-27/h9-11,13-14,18,24-28,31H,2,12,15-17,19-20H2,1,3-8H3,(H,32,33)/b13-10+,14-9+,21-11-,23-18+/t24-,25?,26-,27+,28+/m0/s1
InChIKeyHNTLIFKZAANYSE-NUNVYJKMSA-N
MW532.79 g/mol
LogP6.50
Rot. Bonds13

About (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid

(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid (PubChem CID 11284005) has the molecular formula C30H48O6Si and a molecular weight of 532.79 g/mol. Its IUPAC name is (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid.

Molecular Properties

Compound Name(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid
PubChem CID11284005
Molecular FormulaC30H48O6Si
Molecular Weight532.79 g/mol
Exact Mass532.32
IUPAC Name(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid
SMILESC=C1C[C@H](C/C=C/C(C/C(C)=C\C=C\C(=O)O)O[Si](C)(C)C(C)(C)C)O[C@H](/C=C(\C)C[C@H]2O[C@@H]2CO)C1
InChIInChI=1S/C30H48O6Si/c1-21(11-9-14-29(32)33)15-25(36-37(7,8)30(4,5)6)13-10-12-24-16-22(2)17-26(34-24)18-23(3)19-27-28(20-31)35-27/h9-11,13-14,18,24-28,31H,2,12,15-17,19-20H2,1,3-8H3,(H,32,33)/b13-10+,14-9+,21-11-,23-18+/t24-,25?,26-,27+,28+/m0/s1
InChIKeyHNTLIFKZAANYSE-NUNVYJKMSA-N
XLogP6.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid?
The IUPAC name of (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid (CID 11284005) is (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid.
What is the SMILES notation for (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid?
The canonical SMILES for (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid is C=C1C[C@H](C/C=C/C(C/C(C)=C\C=C\C(=O)O)O[Si](C)(C)C(C)(C)C)O[C@H](/C=C(\C)C[C@H]2O[C@@H]2CO)C1.
What is the InChIKey of (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid?
The InChIKey is HNTLIFKZAANYSE-NUNVYJKMSA-N. The full InChI is InChI=1S/C30H48O6Si/c1-21(11-9-14-29(32)33)15-25(36-37(7,8)30(4,5)6)13-10-12-24-16-22(2)17-26(34-24)18-23(3)19-27-28(20-31)35-27/h9-11,13-14,18,24-28,31H,2,12,15-17,19-20H2,1,3-8H3,(H,32,33)/b13-10+,14-9+,21-11-,23-18+/t24-,25?,26-,27+,28+/m0/s1.
What are the key properties of (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid?
(2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid has a molecular weight of 532.79 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6S)-6-[(E)-3-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-1-enyl]-4-methylideneoxan-2-yl]-5-methyldeca-2,4,8-trienoic acid is sourced from PubChem (CID 11284005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).