(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal

C21H42O5Si — CID 10408833

IUPAC(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal
SMILESCOC(OC)[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si/c1-16(13-14-22)19(23-6)15-18(26-27(9,10)21(3,4)5)12-11-17(2)20(24-7)25-8/h13-14,17-20H,11-12,15H2,1-10H3/b16-13+/t17-,18+,19+/m1/s1
InChIKeyGRQKGRPBLZKPFB-BBFGAQQPSA-N
MW402.65 g/mol
LogP4.96
Rot. Bonds13

About (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal

(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal (PubChem CID 10408833) has the molecular formula C21H42O5Si and a molecular weight of 402.65 g/mol. Its IUPAC name is (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal.

Molecular Properties

Compound Name(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal
PubChem CID10408833
Molecular FormulaC21H42O5Si
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Name(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal
SMILESCOC(OC)[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si/c1-16(13-14-22)19(23-6)15-18(26-27(9,10)21(3,4)5)12-11-17(2)20(24-7)25-8/h13-14,17-20H,11-12,15H2,1-10H3/b16-13+/t17-,18+,19+/m1/s1
InChIKeyGRQKGRPBLZKPFB-BBFGAQQPSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal?
The IUPAC name of (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal (CID 10408833) is (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal.
What is the SMILES notation for (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal?
The canonical SMILES for (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal is COC(OC)[C@H](C)CC[C@@H](C[C@H](OC)/C(C)=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal?
The InChIKey is GRQKGRPBLZKPFB-BBFGAQQPSA-N. The full InChI is InChI=1S/C21H42O5Si/c1-16(13-14-22)19(23-6)15-18(26-27(9,10)21(3,4)5)12-11-17(2)20(24-7)25-8/h13-14,17-20H,11-12,15H2,1-10H3/b16-13+/t17-,18+,19+/m1/s1.
What are the key properties of (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal?
(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal has a molecular weight of 402.65 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal is sourced from PubChem (CID 10408833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).