methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate

C26H48O4Si — CID 57057500

IUPACmethyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate
SMILESCOC(=O)C[C@@](C)(O)CC=CC(C)[C@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C26H48O4Si/c1-19(12-10-16-25(5,28)18-23(27)29-7)20-14-15-21-22(13-11-17-26(20,21)6)30-31(8,9)24(2,3)4/h10,12,19-22,28H,11,13-18H2,1-9H3/t19?,20-,21-,22-,25+,26+/m1/s1
InChIKeyMRJBLFOKFUALQV-UUVAGXRJSA-N
MW452.75 g/mol
LogP6.49
Rot. Bonds8

About methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate

methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate (PubChem CID 57057500) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate.

Molecular Properties

Compound Namemethyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate
PubChem CID57057500
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Namemethyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate
SMILESCOC(=O)C[C@@](C)(O)CC=CC(C)[C@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C26H48O4Si/c1-19(12-10-16-25(5,28)18-23(27)29-7)20-14-15-21-22(13-11-17-26(20,21)6)30-31(8,9)24(2,3)4/h10,12,19-22,28H,11,13-18H2,1-9H3/t19?,20-,21-,22-,25+,26+/m1/s1
InChIKeyMRJBLFOKFUALQV-UUVAGXRJSA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 56.49
H-Bond Donors ≤ 51
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 (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate?
The IUPAC name of methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate (CID 57057500) is methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate.
What is the SMILES notation for methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate?
The canonical SMILES for methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate is COC(=O)C[C@@](C)(O)CC=CC(C)[C@H]1CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C.
What is the InChIKey of methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate?
The InChIKey is MRJBLFOKFUALQV-UUVAGXRJSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-19(12-10-16-25(5,28)18-23(27)29-7)20-14-15-21-22(13-11-17-26(20,21)6)30-31(8,9)24(2,3)4/h10,12,19-22,28H,11,13-18H2,1-9H3/t19?,20-,21-,22-,25+,26+/m1/s1.
What are the key properties of methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate?
methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate has a molecular weight of 452.75 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-hydroxy-3-methyloct-5-enoate is sourced from PubChem (CID 57057500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).