(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol

C20H40O3Si — CID 58488358

IUPAC(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)/C=C(/C)[C@@H](O)C(C)C
InChIInChI=1S/C20H40O3Si/c1-12-17(22-9)19(23-24(10,11)20(6,7)8)16(5)13-15(4)18(21)14(2)3/h12-14,16-19,21H,1H2,2-11H3/b15-13-/t16?,17-,18-,19-/m0/s1
InChIKeyTWAUPZNTBZVETB-QNZQDXLNSA-N
MW356.62 g/mol
LogP5.18
Rot. Bonds9

About (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol

(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol (PubChem CID 58488358) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol.

Molecular Properties

Compound Name(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol
PubChem CID58488358
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)/C=C(/C)[C@@H](O)C(C)C
InChIInChI=1S/C20H40O3Si/c1-12-17(22-9)19(23-24(10,11)20(6,7)8)16(5)13-15(4)18(21)14(2)3/h12-14,16-19,21H,1H2,2-11H3/b15-13-/t16?,17-,18-,19-/m0/s1
InChIKeyTWAUPZNTBZVETB-QNZQDXLNSA-N
XLogP5.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol?
The IUPAC name of (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol (CID 58488358) is (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol.
What is the SMILES notation for (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol?
The canonical SMILES for (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol is C=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)/C=C(/C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol?
The InChIKey is TWAUPZNTBZVETB-QNZQDXLNSA-N. The full InChI is InChI=1S/C20H40O3Si/c1-12-17(22-9)19(23-24(10,11)20(6,7)8)16(5)13-15(4)18(21)14(2)3/h12-14,16-19,21H,1H2,2-11H3/b15-13-/t16?,17-,18-,19-/m0/s1.
What are the key properties of (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol?
(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol has a molecular weight of 356.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-ol is sourced from PubChem (CID 58488358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).