tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate

C26H46O3Si — CID 162418355

IUPACtert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate
SMILESCC(C)(C)OC(=O)CCCC=C=C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H46O3Si/c1-24(2,3)28-23(27)16-12-10-11-14-20-17-18-21-22(15-13-19-26(20,21)7)29-30(8,9)25(4,5)6/h11,21-22H,10,12-13,15-19H2,1-9H3/t14?,21-,22-,26+/m0/s1
InChIKeyAUWZVQXIKBCJKX-HJGAUPOZSA-N
MW434.74 g/mol
LogP7.57
Rot. Bonds6

About tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate

tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate (PubChem CID 162418355) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate
PubChem CID162418355
Molecular FormulaC26H46O3Si
Molecular Weight434.74 g/mol
Exact Mass434.32
IUPAC Nametert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate
SMILESCC(C)(C)OC(=O)CCCC=C=C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C26H46O3Si/c1-24(2,3)28-23(27)16-12-10-11-14-20-17-18-21-22(15-13-19-26(20,21)7)29-30(8,9)25(4,5)6/h11,21-22H,10,12-13,15-19H2,1-9H3/t14?,21-,22-,26+/m0/s1
InChIKeyAUWZVQXIKBCJKX-HJGAUPOZSA-N
XLogP7.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate?
The IUPAC name of tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate (CID 162418355) is tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate.
What is the SMILES notation for tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate?
The canonical SMILES for tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate is CC(C)(C)OC(=O)CCCC=C=C1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate?
The InChIKey is AUWZVQXIKBCJKX-HJGAUPOZSA-N. The full InChI is InChI=1S/C26H46O3Si/c1-24(2,3)28-23(27)16-12-10-11-14-20-17-18-21-22(15-13-19-26(20,21)7)29-30(8,9)25(4,5)6/h11,21-22H,10,12-13,15-19H2,1-9H3/t14?,21-,22-,26+/m0/s1.
What are the key properties of tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate?
tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate has a molecular weight of 434.74 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate is sourced from PubChem (CID 162418355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).