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

C39H68F2O5Si2 — CID 10509007

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

ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate (PubChem CID 10509007) has the molecular formula C39H68F2O5Si2 and a molecular weight of 711.14 g/mol. Its IUPAC name is ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate.

Molecular Properties

• Compound Name: ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
• PubChem CID: 10509007
• Molecular Formula: C39H68F2O5Si2
• Molecular Weight: 711.14 g/mol
• Exact Mass: 710.46
• IUPAC Name: ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H](O)C(F)(F)C(=O)OCC)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/C39H68F2O5Si2/c1-15-44-35(43)39(40,41)34(42)23-26(2)31-20-21-32-28(17-16-22-38(31,32)10)18-19-29-24-30(45-47(11,12)36(4,5)6)25-33(27(29)3)46-48(13,14)37(7,8)9/h18-19,26,30-34,42H,3,15-17,20-25H2,1-2,4-14H3/b28-18+,29-19-/t26-,30-,31-,32?,33+,34-,38-/m1/s1
• InChIKey: NTDVQCJTICMYSD-VXNMBDJZSA-N
• XLogP: 10.77
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.14
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate (CID 10509007) is ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate.

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

The canonical SMILES for ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H](O)C(F)(F)C(=O)OCC)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 ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate?

The InChIKey is NTDVQCJTICMYSD-VXNMBDJZSA-N. The full InChI is InChI=1S/C39H68F2O5Si2/c1-15-44-35(43)39(40,41)34(42)23-26(2)31-20-21-32-28(17-16-22-38(31,32)10)18-19-29-24-30(45-47(11,12)36(4,5)6)25-33(27(29)3)46-48(13,14)37(7,8)9/h18-19,26,30-34,42H,3,15-17,20-25H2,1-2,4-14H3/b28-18+,29-19-/t26-,30-,31-,32?,33+,34-,38-/m1/s1.

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

ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate has a molecular weight of 711.14 g/mol, XLogP of 10.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,5R)-5-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-difluoro-3-hydroxyhexanoate is sourced from PubChem (CID 10509007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).