[(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane

C45H86O3Si3 — CID 101099410

About [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane

[(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101099410) has the molecular formula C45H86O3Si3 and a molecular weight of 759.44 g/mol. Its IUPAC name is [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 101099410
• Molecular Formula: C45H86O3Si3
• Molecular Weight: 759.44 g/mol
• Exact Mass: 758.59
• IUPAC Name: [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H86O3Si3/c1-33(23-21-29-44(12,13)48-51(19,20)43(9,10)11)38-27-28-39-35(24-22-30-45(38,39)14)25-26-36-31-37(46-49(15,16)41(3,4)5)32-40(34(36)2)47-50(17,18)42(6,7)8/h25-26,33,37-40H,2,21-24,27-32H2,1,3-20H3/b35-25+,36-26-/t33-,37-,38-,39+,40+,45-/m0/s1
• InChIKey: FNXFUENVTALGGQ-PQZHEDMJSA-N
• XLogP: 14.79
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.44
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane (CID 101099410) is [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is FNXFUENVTALGGQ-PQZHEDMJSA-N. The full InChI is InChI=1S/C45H86O3Si3/c1-33(23-21-29-44(12,13)48-51(19,20)43(9,10)11)38-27-28-39-35(24-22-30-45(38,39)14)25-26-36-31-37(46-49(15,16)41(3,4)5)32-40(34(36)2)47-50(17,18)42(6,7)8/h25-26,33,37-40H,2,21-24,27-32H2,1,3-20H3/b35-25+,36-26-/t33-,37-,38-,39+,40+,45-/m0/s1.

What are the key properties of [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane?

[(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 759.44 g/mol, XLogP of 14.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101099410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).