2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

C76H130O10Si4 — CID 87347109

About 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (PubChem CID 87347109) has the molecular formula C76H130O10Si4 and a molecular weight of 1316.21 g/mol. Its IUPAC name is 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
• PubChem CID: 87347109
• Molecular Formula: C76H130O10Si4
• Molecular Weight: 1316.21 g/mol
• Exact Mass: 1314.87
• IUPAC Name: 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)O)=CCC23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC4(C)CCCC4)=CC[C@@H]23)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/C41H70O5Si2.C35H60O5Si2/c1-29-32(26-33(45-47(11,12)38(3,4)5)27-36(29)46-48(13,14)39(6,7)8)20-19-31-18-17-25-41(10)34(21-22-35(31)41)30(2)43-28-37(42)44-40(9)23-15-16-24-40;1-24-27(17-16-26-15-14-20-35(9)29(18-19-30(26)35)25(2)38-23-32(36)37)21-28(39-41(10,11)33(3,4)5)22-31(24)40-42(12,13)34(6,7)8/h19-21,30,33,35-36H,1,15-18,22-28H2,2-14H3;16-18,25,28,30-31H,1,14-15,19-23H2,2-13H3,(H,36,37)/t30-,33+,35-,36-,41+;25-,28+,30?,31-,35+/m00/s1
• InChIKey: WDHYKDUXQQDRNN-KFMJHWLWSA-N
• XLogP: 20.98
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1316.21
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

The IUPAC name of 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (CID 87347109) is 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

What is the SMILES notation for 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

The canonical SMILES for 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)O)=CCC23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC4(C)CCCC4)=CC[C@@H]23)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 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

The InChIKey is WDHYKDUXQQDRNN-KFMJHWLWSA-N. The full InChI is InChI=1S/C41H70O5Si2.C35H60O5Si2/c1-29-32(26-33(45-47(11,12)38(3,4)5)27-36(29)46-48(13,14)39(6,7)8)20-19-31-18-17-25-41(10)34(21-22-35(31)41)30(2)43-28-37(42)44-40(9)23-15-16-24-40;1-24-27(17-16-26-15-14-20-35(9)29(18-19-30(26)35)25(2)38-23-32(36)37)21-28(39-41(10,11)33(3,4)5)22-31(24)40-42(12,13)34(6,7)8/h19-21,30,33,35-36H,1,15-18,22-28H2,2-14H3;16-18,25,28,30-31H,1,14-15,19-23H2,2-13H3,(H,36,37)/t30-,33+,35-,36-,41+;25-,28+,30?,31-,35+/m00/s1.

What are the key properties of 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate has a molecular weight of 1316.21 g/mol, XLogP of 20.98, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is sourced from PubChem (CID 87347109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).