6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one

C32H58O6Si2 — CID 10326166

IUPAC6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)Cc1cc(OC)cc(=O)o1
InChIInChI=1S/C32H58O6Si2/c1-16-22(2)30(38-40(14,15)32(8,9)10)23(3)17-18-28(37-39(12,13)31(5,6)7)24(4)27(33)20-26-19-25(35-11)21-29(34)36-26/h16-19,21,23-24,27-28,30,33H,20H2,1-15H3/b18-17+,22-16+/t23-,24-,27-,28+,30+/m0/s1
InChIKeyDNZUZYHDWWWWJR-YBZMBCFGSA-N
MW594.98 g/mol
LogP8.13
Rot. Bonds13

About 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one

6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one (PubChem CID 10326166) has the molecular formula C32H58O6Si2 and a molecular weight of 594.98 g/mol. Its IUPAC name is 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one
PubChem CID10326166
Molecular FormulaC32H58O6Si2
Molecular Weight594.98 g/mol
Exact Mass594.38
IUPAC Name6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)Cc1cc(OC)cc(=O)o1
InChIInChI=1S/C32H58O6Si2/c1-16-22(2)30(38-40(14,15)32(8,9)10)23(3)17-18-28(37-39(12,13)31(5,6)7)24(4)27(33)20-26-19-25(35-11)21-29(34)36-26/h16-19,21,23-24,27-28,30,33H,20H2,1-15H3/b18-17+,22-16+/t23-,24-,27-,28+,30+/m0/s1
InChIKeyDNZUZYHDWWWWJR-YBZMBCFGSA-N
XLogP8.13
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 58.13
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'}

Analyze 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one (CID 10326166) is 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)Cc1cc(OC)cc(=O)o1.
What is the InChIKey of 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one?
The InChIKey is DNZUZYHDWWWWJR-YBZMBCFGSA-N. The full InChI is InChI=1S/C32H58O6Si2/c1-16-22(2)30(38-40(14,15)32(8,9)10)23(3)17-18-28(37-39(12,13)31(5,6)7)24(4)27(33)20-26-19-25(35-11)21-29(34)36-26/h16-19,21,23-24,27-28,30,33H,20H2,1-15H3/b18-17+,22-16+/t23-,24-,27-,28+,30+/m0/s1.
What are the key properties of 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one?
6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one has a molecular weight of 594.98 g/mol, XLogP of 8.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-methoxypyran-2-one is sourced from PubChem (CID 10326166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).