methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate

C24H42O3Si — CID 10069933

IUPACmethyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C24H42O3Si/c1-16(2)28(17(3)4,18(5)6)27-22-11-9-10-20-13-12-19(7)21(24(20)22)14-15-23(25)26-8/h12-22,24H,9-11H2,1-8H3/b15-14+/t19-,20+,21-,22-,24-/m0/s1
InChIKeyKSGGYFUUZDRWBO-PGCYVZTQSA-N
MW406.68 g/mol
LogP6.51
Rot. Bonds7

About methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate

methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate (PubChem CID 10069933) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate
PubChem CID10069933
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Namemethyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C24H42O3Si/c1-16(2)28(17(3)4,18(5)6)27-22-11-9-10-20-13-12-19(7)21(24(20)22)14-15-23(25)26-8/h12-22,24H,9-11H2,1-8H3/b15-14+/t19-,20+,21-,22-,24-/m0/s1
InChIKeyKSGGYFUUZDRWBO-PGCYVZTQSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 88465472
3-[2-[(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohexyl]ethyl]-2H-furan-5-one
CID 76323216
ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate
CID 14258812
[(1S,4aS,5R,8S,8aS)-8-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
CID 14759348
ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 14851417
ethyl (E)-3-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]prop-2-enoate
CID 15298242
methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
CID 134852771
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135005485
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
CID 135016412
ethyl (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135077408
2-Butenoic acid, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(E),2beta)-
CID 6442545
2-Pentenoic acid, 5-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(E),2beta)-
CID 6442546

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate (CID 10069933) is methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@@H]2C=C[C@@H]1C.
What is the InChIKey of methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate?
The InChIKey is KSGGYFUUZDRWBO-PGCYVZTQSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-16(2)28(17(3)4,18(5)6)27-22-11-9-10-20-13-12-19(7)21(24(20)22)14-15-23(25)26-8/h12-22,24H,9-11H2,1-8H3/b15-14+/t19-,20+,21-,22-,24-/m0/s1.
What are the key properties of methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate?
methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate has a molecular weight of 406.68 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 10069933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).