[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

C25H42O6Si — CID 162445768

IUPAC[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=O)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C25H42O6Si/c1-17-10-12-21(31-32(8,9)25(5,6)7)16-23(28)30-24(19(3)14-15-26)18(2)11-13-22(17)29-20(4)27/h11,13-15,17-18,21-22,24H,10,12,16H2,1-9H3/b13-11+,19-14+/t17-,18-,21+,22-,24-/m0/s1
InChIKeyUAZQXZCQJYNJDU-ZACOKQHWSA-N
MW466.69 g/mol
LogP5.38
Rot. Bonds5

About [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 162445768) has the molecular formula C25H42O6Si and a molecular weight of 466.69 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID162445768
Molecular FormulaC25H42O6Si
Molecular Weight466.69 g/mol
Exact Mass466.28
IUPAC Name[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=O)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C25H42O6Si/c1-17-10-12-21(31-32(8,9)25(5,6)7)16-23(28)30-24(19(3)14-15-26)18(2)11-13-22(17)29-20(4)27/h11,13-15,17-18,21-22,24H,10,12,16H2,1-9H3/b13-11+,19-14+/t17-,18-,21+,22-,24-/m0/s1
InChIKeyUAZQXZCQJYNJDU-ZACOKQHWSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-ene-2-carbaldehyde
CID 16056261
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(R,E)-8-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5-((triethylsilyl)oxy)oct-2-enal
CID 145865232
(2E,5S,6E,9R)-12-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5,9-bis((triethylsilyl)oxy)dodeca-2,6-dienal
CID 145865235
(2E,5S,6E,9S,10E,13R)-16-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5,9,13-tris((triethylsilyl)oxy)hexadeca-2,6,10-trienal
CID 145865237
(4R,6E,8R,9R,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl acetate
CID 163319755
methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate
CID 10073618
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate
CID 10416600

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 162445768) is [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=O)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is UAZQXZCQJYNJDU-ZACOKQHWSA-N. The full InChI is InChI=1S/C25H42O6Si/c1-17-10-12-21(31-32(8,9)25(5,6)7)16-23(28)30-24(19(3)14-15-26)18(2)11-13-22(17)29-20(4)27/h11,13-15,17-18,21-22,24H,10,12,16H2,1-9H3/b13-11+,19-14+/t17-,18-,21+,22-,24-/m0/s1.
What are the key properties of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 466.69 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 162445768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).