[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate

C28H46O6Si — CID 138975804

IUPAC[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
SMILESC/C=C(/C)[C@H]1C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(C)C)C(=O)/C=C/[C@H](C)C(=O)O1
InChIInChI=1S/C28H46O6Si/c1-12-19(4)23-16-14-20(5)25(34-35(10,11)28(7,8)9)26(33-24(30)17-18(2)3)22(29)15-13-21(6)27(31)32-23/h12-15,18,21,23,25-26H,16-17H2,1-11H3/b15-13+,19-12-,20-14+/t21-,23+,25+,26+/m0/s1
InChIKeyCZRBYWKBLJEMSB-PHGPQDRLSA-N
MW506.76 g/mol
LogP6.32
Rot. Bonds6

About [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate

[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate (PubChem CID 138975804) has the molecular formula C28H46O6Si and a molecular weight of 506.76 g/mol. Its IUPAC name is [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
PubChem CID138975804
Molecular FormulaC28H46O6Si
Molecular Weight506.76 g/mol
Exact Mass506.31
IUPAC Name[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
SMILESC/C=C(/C)[C@H]1C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(C)C)C(=O)/C=C/[C@H](C)C(=O)O1
InChIInChI=1S/C28H46O6Si/c1-12-19(4)23-16-14-20(5)25(34-35(10,11)28(7,8)9)26(33-24(30)17-18(2)3)22(29)15-13-21(6)27(31)32-23/h12-15,18,21,23,25-26H,16-17H2,1-11H3/b15-13+,19-12-,20-14+/t21-,23+,25+,26+/m0/s1
InChIKeyCZRBYWKBLJEMSB-PHGPQDRLSA-N
XLogP6.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
[(3S,4Z,7S,8R,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,6-dioxo-5-trimethylsilyl-1-oxacyclododec-4-en-9-yn-7-yl] 3-methylbutanoate
CID 138975803
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-9-oxodeca-2,4-dienoate
CID 139252199
(6S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-2,5-dione
CID 164667839
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
CID 11166128
[(2Z,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
CID 88544731
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate
CID 91055270
[(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hepta-2,6-dienoate
CID 123722672
ethyl (E,4R,5R)-4-methyl-6-oxo-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 140220369
tert-butyl (2Z,4E,8E)-6-[(2-methylpropan-2-yl)oxy]-7-oxo-5-prop-2-enyl-4-trimethylsilyldeca-2,4,8-trienoate
CID 10047782
methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate
CID 10316965
(2R,6R)-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-2-propyl-2H-pyran-5-one
CID 10852623

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate?
The IUPAC name of [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate (CID 138975804) is [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate is C/C=C(/C)[C@H]1C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(C)C)C(=O)/C=C/[C@H](C)C(=O)O1.
What is the InChIKey of [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate?
The InChIKey is CZRBYWKBLJEMSB-PHGPQDRLSA-N. The full InChI is InChI=1S/C28H46O6Si/c1-12-19(4)23-16-14-20(5)25(34-35(10,11)28(7,8)9)26(33-24(30)17-18(2)3)22(29)15-13-21(6)27(31)32-23/h12-15,18,21,23,25-26H,16-17H2,1-11H3/b15-13+,19-12-,20-14+/t21-,23+,25+,26+/m0/s1.
What are the key properties of [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate?
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate has a molecular weight of 506.76 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate is sourced from PubChem (CID 138975804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).