2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one

C124H218N2O13Si6 — CID 159094095

About 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one

2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one (PubChem CID 159094095) has the molecular formula C124H218N2O13Si6 and a molecular weight of 2113.62 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one
• PubChem CID: 159094095
• Molecular Formula: C124H218N2O13Si6
• Molecular Weight: 2113.62 g/mol
• Exact Mass: 2111.51
• IUPAC Name: 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one
• SMILES: COCOC(C)(C)C/C=C/[C@@H](C)C1CCC2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=CC#N)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C.COCOC(C)(C)C/C=C/[C@@H](C)C1CCC2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C.[C-]#[N+]C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCCC3(C)C2CCC3[C@H](C)/C=C/CC(C)(C)OCOC)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/2C42H73NO4Si2.C40H72O5Si2/c1-31(19-17-25-41(8,9)45-30-44-12)35-23-24-36-33(20-18-26-42(35,36)10)22-21-32-27-37(46-48(13,14)39(2,3)4)34(29-43-11)38(28-32)47-49(15,16)40(5,6)7;1-31(18-16-25-41(8,9)45-30-44-11)35-22-23-36-33(19-17-26-42(35,36)10)21-20-32-28-37(46-48(12,13)39(2,3)4)34(24-27-43)38(29-32)47-49(14,15)40(5,6)7;1-29(18-16-24-39(8,9)43-28-42-11)32-22-23-33-31(19-17-25-40(32,33)10)21-20-30-26-34(44-46(12,13)37(2,3)4)36(41)35(27-30)45-47(14,15)38(5,6)7/h17,19,21-22,29,31,35-38H,18,20,23-28,30H2,1-10,12-16H3;16,18,20-21,24,31,35-38H,17,19,22-23,25-26,28-30H2,1-15H3;16,18,20-21,29,32-35H,17,19,22-28H2,1-15H3/b19-17+,32-21-,33-22+,34-29+;18-16+,32-20-,33-21+,34-24+;18-16+,31-21+/t2*31-,35?,36?,37-,38-,42?;29-,32?,33?,34-,35-,40?/m111/s1
• InChIKey: KCLAZEOMAJRRSV-DZSIRYIUSA-N
• XLogP: 35.66
• TPSA: 155.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.62
LogP ≤ 5	35.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one?

The IUPAC name of 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one (CID 159094095) is 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one.

What is the SMILES notation for 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one?

The canonical SMILES for 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one is COCOC(C)(C)C/C=C/[C@@H](C)C1CCC2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=CC#N)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C.COCOC(C)(C)C/C=C/[C@@H](C)C1CCC2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCCC21C.[C-]#[N+]C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCCC3(C)C2CCC3[C@H](C)/C=C/CC(C)(C)OCOC)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one?

The InChIKey is KCLAZEOMAJRRSV-DZSIRYIUSA-N. The full InChI is InChI=1S/2C42H73NO4Si2.C40H72O5Si2/c1-31(19-17-25-41(8,9)45-30-44-12)35-23-24-36-33(20-18-26-42(35,36)10)22-21-32-27-37(46-48(13,14)39(2,3)4)34(29-43-11)38(28-32)47-49(15,16)40(5,6)7;1-31(18-16-25-41(8,9)45-30-44-11)35-22-23-36-33(19-17-26-42(35,36)10)21-20-32-28-37(46-48(12,13)39(2,3)4)34(24-27-43)38(29-32)47-49(14,15)40(5,6)7;1-29(18-16-24-39(8,9)43-28-42-11)32-22-23-33-31(19-17-25-40(32,33)10)21-20-30-26-34(44-46(12,13)37(2,3)4)36(41)35(27-30)45-47(14,15)38(5,6)7/h17,19,21-22,29,31,35-38H,18,20,23-28,30H2,1-10,12-16H3;16,18,20-21,24,31,35-38H,17,19,22-23,25-26,28-30H2,1-15H3;16,18,20-21,29,32-35H,17,19,22-28H2,1-15H3/b19-17+,32-21-,33-22+,34-29+;18-16+,32-20-,33-21+,34-24+;18-16+,31-21+/t2*31-,35?,36?,37-,38-,42?;29-,32?,33?,34-,35-,40?/m111/s1.

What are the key properties of 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one?

2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one has a molecular weight of 2113.62 g/mol, XLogP of 35.66, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexylidene]acetonitrile;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(isocyanomethylidene)-5-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl]oxy-dimethylsilane;trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2E)-2-[1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-one is sourced from PubChem (CID 159094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).