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

C48H92O5Si3 — CID 11158699

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

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 11158699) has the molecular formula C48H92O5Si3 and a molecular weight of 833.52 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• PubChem CID: 11158699
• Molecular Formula: C48H92O5Si3
• Molecular Weight: 833.52 g/mol
• Exact Mass: 832.63
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C48H92O5Si3/c1-35(24-21-30-47(12,13)49)39-28-29-40-37(25-22-31-48(39,40)14)26-27-38-34-41(52-55(17,18)45(6,7)8)43(42(36(38)2)53-56(19,20)46(9,10)11)50-32-23-33-51-54(15,16)44(3,4)5/h26-27,35,39-43,49H,2,21-25,28-34H2,1,3-20H3/b37-26+,38-27-/t35-,39-,40+,41-,42-,43+,48-/m1/s1
• InChIKey: MXBHAGPPTGEXSH-QNPYTAROSA-N
• XLogP: 14.17
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.52
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 11158699) is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

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

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is MXBHAGPPTGEXSH-QNPYTAROSA-N. The full InChI is InChI=1S/C48H92O5Si3/c1-35(24-21-30-47(12,13)49)39-28-29-40-37(25-22-31-48(39,40)14)26-27-38-34-41(52-55(17,18)45(6,7)8)43(42(36(38)2)53-56(19,20)46(9,10)11)50-32-23-33-51-54(15,16)44(3,4)5/h26-27,35,39-43,49H,2,21-25,28-34H2,1,3-20H3/b37-26+,38-27-/t35-,39-,40+,41-,42-,43+,48-/m1/s1.

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

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 833.52 g/mol, XLogP of 14.17, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 11158699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).