(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione

C23H36O5Si — CID 101151252

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione
SMILESCOc1ccc(COC(C(=O)/C=C/C(=O)CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H36O5Si/c1-17(2)22(27-15-18-9-12-20(26-6)13-10-18)21(25)14-11-19(24)16-28-29(7,8)23(3,4)5/h9-14,17,22H,15-16H2,1-8H3/b14-11+
InChIKeyPIPTZPJOBTWUEE-SDNWHVSQSA-N
MW420.62 g/mol
LogP4.95
Rot. Bonds11

About (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione

(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione (PubChem CID 101151252) has the molecular formula C23H36O5Si and a molecular weight of 420.62 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione
PubChem CID101151252
Molecular FormulaC23H36O5Si
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione
SMILESCOc1ccc(COC(C(=O)/C=C/C(=O)CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H36O5Si/c1-17(2)22(27-15-18-9-12-20(26-6)13-10-18)21(25)14-11-19(24)16-28-29(7,8)23(3,4)5/h9-14,17,22H,15-16H2,1-8H3/b14-11+
InChIKeyPIPTZPJOBTWUEE-SDNWHVSQSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione with MolForge

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Related Compounds

(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)hept-3-ene-2,5-dione
CID 101151250
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
CID 11125575
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(2R,3R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal
CID 101042600
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897

Frequently Asked Questions

What is the IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione (CID 101151252) is (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione is COc1ccc(COC(C(=O)/C=C/C(=O)CO[Si](C)(C)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione?
The InChIKey is PIPTZPJOBTWUEE-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H36O5Si/c1-17(2)22(27-15-18-9-12-20(26-6)13-10-18)21(25)14-11-19(24)16-28-29(7,8)23(3,4)5/h9-14,17,22H,15-16H2,1-8H3/b14-11+.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione?
(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione has a molecular weight of 420.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione is sourced from PubChem (CID 101151252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).