1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

C34H62O4Si2 — CID 11039220

IUPAC1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]([C@H](/C=C/C(=C)O[Si](C(C)C)(C(C)C)C(C)C)OC)C1(C)C
InChIInChI=1S/C34H62O4Si2/c1-18-28(35)21-29-27(9)32(38-39(16,17)33(10,11)12)22-30(34(29,13)14)31(36-15)20-19-26(8)37-40(23(2)3,24(4)5)25(6)7/h18-20,23-25,30-32H,1,8,21-22H2,2-7,9-17H3/b20-19+/t30-,31-,32-/m0/s1
InChIKeyMXNKURZBVQEMCL-ZDPBEVGESA-N
MW591.04 g/mol
LogP10.16
Rot. Bonds14

About 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (PubChem CID 11039220) has the molecular formula C34H62O4Si2 and a molecular weight of 591.04 g/mol. Its IUPAC name is 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID11039220
Molecular FormulaC34H62O4Si2
Molecular Weight591.04 g/mol
Exact Mass590.42
IUPAC Name1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]([C@H](/C=C/C(=C)O[Si](C(C)C)(C(C)C)C(C)C)OC)C1(C)C
InChIInChI=1S/C34H62O4Si2/c1-18-28(35)21-29-27(9)32(38-39(16,17)33(10,11)12)22-30(34(29,13)14)31(36-15)20-19-26(8)37-40(23(2)3,24(4)5)25(6)7/h18-20,23-25,30-32H,1,8,21-22H2,2-7,9-17H3/b20-19+/t30-,31-,32-/m0/s1
InChIKeyMXNKURZBVQEMCL-ZDPBEVGESA-N
XLogP10.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one with MolForge

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Related Compounds

(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
(2R,12R)-14-methoxy-12-methyl-2-tri(propan-2-yl)silyloxybicyclo[10.3.1]hexadeca-1(15),13-dien-16-one
CID 139039094
(2S)-2-[(1E,3E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 15392183
(2S)-2-[(1E,3E,5S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 59870934
(2S)-2-[(5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 91235240
(2S)-2-[(5S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 91353660
(1R,3E,5S)-3-ethenyl-5-methoxy-8,11,11-trimethyl-4-trimethylsilylbicyclo[5.3.1]undeca-3,7-dien-2-one
CID 12100618
2-[(1E,3E)-5-[tert-butyl(dimethyl)silyl]oxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexan-1-one
CID 20719965
3-[Tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 54598184
(2S,11S)-13-methoxy-11-methyl-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),12-dien-15-one
CID 102323202
(2S,11R)-13-methoxy-11-methyl-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),12-dien-15-one
CID 102323203

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (CID 11039220) is 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is C=CC(=O)CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]([C@H](/C=C/C(=C)O[Si](C(C)C)(C(C)C)C(C)C)OC)C1(C)C.
What is the InChIKey of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The InChIKey is MXNKURZBVQEMCL-ZDPBEVGESA-N. The full InChI is InChI=1S/C34H62O4Si2/c1-18-28(35)21-29-27(9)32(38-39(16,17)33(10,11)12)22-30(34(29,13)14)31(36-15)20-19-26(8)37-40(23(2)3,24(4)5)25(6)7/h18-20,23-25,30-32H,1,8,21-22H2,2-7,9-17H3/b20-19+/t30-,31-,32-/m0/s1.
What are the key properties of 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one has a molecular weight of 591.04 g/mol, XLogP of 10.16, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2E)-1-methoxy-4-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 11039220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).