methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate

C23H40O4Si — CID 45102958

IUPACmethyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC[C@]1(C)CCC=C(C)C
InChIInChI=1S/C23H40O4Si/c1-17(2)11-10-13-23(6)14-12-18(16-27-28(8,9)22(3,4)5)21(25)19(23)15-20(24)26-7/h11-12,19H,10,13-16H2,1-9H3/t19-,23-/m0/s1
InChIKeyYIPFJYRAEDLHBD-CVDCTZTESA-N
MW408.66 g/mol
LogP5.84
Rot. Bonds8

About methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate

methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate (PubChem CID 45102958) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
PubChem CID45102958
Molecular FormulaC23H40O4Si
Molecular Weight408.66 g/mol
Exact Mass408.27
IUPAC Namemethyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC[C@]1(C)CCC=C(C)C
InChIInChI=1S/C23H40O4Si/c1-17(2)11-10-13-23(6)14-12-18(16-27-28(8,9)22(3,4)5)21(25)19(23)15-20(24)26-7/h11-12,19H,10,13-16H2,1-9H3/t19-,23-/m0/s1
InChIKeyYIPFJYRAEDLHBD-CVDCTZTESA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
methyl 3-[(1R,4aR,5S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 11431500
methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate
CID 134948450
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
CID 162786763
methyl 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 56648197
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazole-4-carboxylate
CID 168861760
[tert-butyl(dimethyl)silyl]-[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methanol
CID 552266
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate
CID 138982783
(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one
CID 53468895
methyl 2-[(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 15347120
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene
CID 90961507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate (CID 45102958) is methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate is COC(=O)C[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC[C@]1(C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
The InChIKey is YIPFJYRAEDLHBD-CVDCTZTESA-N. The full InChI is InChI=1S/C23H40O4Si/c1-17(2)11-10-13-23(6)14-12-18(16-27-28(8,9)22(3,4)5)21(25)19(23)15-20(24)26-7/h11-12,19H,10,13-16H2,1-9H3/t19-,23-/m0/s1.
What are the key properties of methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 408.66 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 45102958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).