(2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid

C35H56O7Si — CID 51051084

About (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid

(2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 51051084) has the molecular formula C35H56O7Si and a molecular weight of 616.91 g/mol. Its IUPAC name is (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

• Compound Name: (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid
• PubChem CID: 51051084
• Molecular Formula: C35H56O7Si
• Molecular Weight: 616.91 g/mol
• Exact Mass: 616.38
• IUPAC Name: (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid
• SMILES: CC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O)=C\C[C@H]1O[C@@]2(CC[C@H](C)[C@H](/C=C/C(C)=C/C(=O)O)O2)CC[C@@H]1C
• InChI: InChI=1S/C35H56O7Si/c1-24(12-17-31(26(3)14-18-32(36)37)42-43(9,10)34(6,7)8)11-15-29-27(4)19-21-35(40-29)22-20-28(5)30(41-35)16-13-25(2)23-33(38)39/h11-14,16-18,23,26-31H,15,19-22H2,1-10H3,(H,36,37)(H,38,39)/b16-13+,17-12+,18-14+,24-11+,25-23+/t26-,27-,28-,29+,30-,31-,35-/m0/s1
• InChIKey: UXTULUDWOMJEDQ-AJBLPMFUSA-N
• XLogP: 8.46
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.91
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid?

The IUPAC name of (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid (CID 51051084) is (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid.

What is the SMILES notation for (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid?

The canonical SMILES for (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid is CC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O)=C\C[C@H]1O[C@@]2(CC[C@H](C)[C@H](/C=C/C(C)=C/C(=O)O)O2)CC[C@@H]1C.

What is the InChIKey of (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid?

The InChIKey is UXTULUDWOMJEDQ-AJBLPMFUSA-N. The full InChI is InChI=1S/C35H56O7Si/c1-24(12-17-31(26(3)14-18-32(36)37)42-43(9,10)34(6,7)8)11-15-29-27(4)19-21-35(40-29)22-20-28(5)30(41-35)16-13-25(2)23-33(38)39/h11-14,16-18,23,26-31H,15,19-22H2,1-10H3,(H,36,37)(H,38,39)/b16-13+,17-12+,18-14+,24-11+,25-23+/t26-,27-,28-,29+,30-,31-,35-/m0/s1.

What are the key properties of (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid?

(2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 616.91 g/mol, XLogP of 8.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(2R,3S,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 51051084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).