[(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate

C22H40O5Si — CID 71531437

IUPAC[(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate
SMILESC=CCC(/C=C/C[C@@H](C)OC(=O)C[C@H](C=C)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-10-13-20(27-28(8,9)22(4,5)6)15-12-14-18(3)26-21(23)16-19(11-2)25-17-24-7/h10-12,15,18-20H,1-2,13-14,16-17H2,3-9H3/b15-12+/t18-,19+,20?/m1/s1
InChIKeyHGMZFHSJMAXCGJ-NKVZCSLSSA-N
MW412.64 g/mol
LogP5.40
Rot. Bonds14

About [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate

[(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate (PubChem CID 71531437) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate.

Molecular Properties

Compound Name[(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate
PubChem CID71531437
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name[(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate
SMILESC=CCC(/C=C/C[C@@H](C)OC(=O)C[C@H](C=C)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-10-13-20(27-28(8,9)22(4,5)6)15-12-14-18(3)26-21(23)16-19(11-2)25-17-24-7/h10-12,15,18-20H,1-2,13-14,16-17H2,3-9H3/b15-12+/t18-,19+,20?/m1/s1
InChIKeyHGMZFHSJMAXCGJ-NKVZCSLSSA-N
XLogP5.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate?
The IUPAC name of [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate (CID 71531437) is [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate.
What is the SMILES notation for [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate?
The canonical SMILES for [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate is C=CCC(/C=C/C[C@@H](C)OC(=O)C[C@H](C=C)OCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate?
The InChIKey is HGMZFHSJMAXCGJ-NKVZCSLSSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-10-13-20(27-28(8,9)22(4,5)6)15-12-14-18(3)26-21(23)16-19(11-2)25-17-24-7/h10-12,15,18-20H,1-2,13-14,16-17H2,3-9H3/b15-12+/t18-,19+,20?/m1/s1.
What are the key properties of [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate?
[(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate has a molecular weight of 412.64 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4E)-6-[tert-butyl(dimethyl)silyl]oxynona-4,8-dien-2-yl] (3R)-3-(methoxymethoxy)pent-4-enoate is sourced from PubChem (CID 71531437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).