(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one

C25H44O3Si — CID 11247185

IUPAC(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
SMILESCC1=C[C@@H]2[C@H]3C[C@@H](C[C@@H]2[C@H](C(CO[Si](C)(C)C(C)(C)C)C(C)C)C1)OC(=O)[C@H]3C
InChIInChI=1S/C25H44O3Si/c1-15(2)23(14-27-29(8,9)25(5,6)7)21-11-16(3)10-20-19-12-18(13-22(20)21)28-24(26)17(19)4/h10,15,17-23H,11-14H2,1-9H3/t17-,18-,19-,20+,21+,22-,23?/m0/s1
InChIKeyZFHNDOBKEHMYOO-LJJOZFMLSA-N
MW420.71 g/mol
LogP6.45
Rot. Bonds5

About (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one

(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one (PubChem CID 11247185) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one.

Molecular Properties

Compound Name(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
PubChem CID11247185
Molecular FormulaC25H44O3Si
Molecular Weight420.71 g/mol
Exact Mass420.31
IUPAC Name(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
SMILESCC1=C[C@@H]2[C@H]3C[C@@H](C[C@@H]2[C@H](C(CO[Si](C)(C)C(C)(C)C)C(C)C)C1)OC(=O)[C@H]3C
InChIInChI=1S/C25H44O3Si/c1-15(2)23(14-27-29(8,9)25(5,6)7)21-11-16(3)10-20-19-12-18(13-22(20)21)28-24(26)17(19)4/h10,15,17-23H,11-14H2,1-9H3/t17-,18-,19-,20+,21+,22-,23?/m0/s1
InChIKeyZFHNDOBKEHMYOO-LJJOZFMLSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one with MolForge

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Related Compounds

(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal
CID 11738264
4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methylcyclohex-2-en-1-one
CID 11809084
[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 10940921
5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
CID 117070481
(3S,4S)-4-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxetan-2-one
CID 10500503
(1S,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-ol
CID 11033877
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11478665
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,3-dihydropyran-6-one
CID 11780673
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 11737786
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one?
The IUPAC name of (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one (CID 11247185) is (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one.
What is the SMILES notation for (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one?
The canonical SMILES for (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one is CC1=C[C@@H]2[C@H]3C[C@@H](C[C@@H]2[C@H](C(CO[Si](C)(C)C(C)(C)C)C(C)C)C1)OC(=O)[C@H]3C.
What is the InChIKey of (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one?
The InChIKey is ZFHNDOBKEHMYOO-LJJOZFMLSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-15(2)23(14-27-29(8,9)25(5,6)7)21-11-16(3)10-20-19-12-18(13-22(20)21)28-24(26)17(19)4/h10,15,17-23H,11-14H2,1-9H3/t17-,18-,19-,20+,21+,22-,23?/m0/s1.
What are the key properties of (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one?
(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one has a molecular weight of 420.71 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one is sourced from PubChem (CID 11247185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).