methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate

C26H48O3Si — CID 134918631

IUPACmethyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(/C)[C@H]1CC[C@]2(C)[C@@H](C(C)C)CC[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C26H48O3Si/c1-17(2)21-12-13-22-24(29-30(10,11)25(6,7)18(3)4)20(14-15-26(21,22)8)19(5)16-23(27)28-9/h16-18,20-22,24H,12-15H2,1-11H3/b19-16-/t20-,21-,22+,24-,26-/m1/s1
InChIKeyKQUVKTFSFPRLEF-FXAPOCFLSA-N
MW436.75 g/mol
LogP7.23
Rot. Bonds7

About methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate

methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate (PubChem CID 134918631) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate
PubChem CID134918631
Molecular FormulaC26H48O3Si
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Namemethyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate
SMILESCOC(=O)/C=C(/C)[C@H]1CC[C@]2(C)[C@@H](C(C)C)CC[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C26H48O3Si/c1-17(2)21-12-13-22-24(29-30(10,11)25(6,7)18(3)4)20(14-15-26(21,22)8)19(5)16-23(27)28-9/h16-18,20-22,24H,12-15H2,1-11H3/b19-16-/t20-,21-,22+,24-,26-/m1/s1
InChIKeyKQUVKTFSFPRLEF-FXAPOCFLSA-N
XLogP7.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate (CID 134918631) is methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate is COC(=O)/C=C(/C)[C@H]1CC[C@]2(C)[C@@H](C(C)C)CC[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C.
What is the InChIKey of methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate?
The InChIKey is KQUVKTFSFPRLEF-FXAPOCFLSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-17(2)21-12-13-22-24(29-30(10,11)25(6,7)18(3)4)20(14-15-26(21,22)8)19(5)16-23(27)28-9/h16-18,20-22,24H,12-15H2,1-11H3/b19-16-/t20-,21-,22+,24-,26-/m1/s1.
What are the key properties of methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate?
methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate has a molecular weight of 436.75 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1R,3aR,4R,5R,7aR)-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7a-methyl-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]but-2-enoate is sourced from PubChem (CID 134918631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).