[(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate

C43H74O5Si2 — CID 91265435

About [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate

[(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate (PubChem CID 91265435) has the molecular formula C43H74O5Si2 and a molecular weight of 727.23 g/mol. Its IUPAC name is [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate.

Molecular Properties

• Compound Name: [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate
• PubChem CID: 91265435
• Molecular Formula: C43H74O5Si2
• Molecular Weight: 727.23 g/mol
• Exact Mass: 726.51
• IUPAC Name: [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(CC(=O)C4(CC)CC4)OC(C)=O)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/C43H74O5Si2/c1-16-43(24-25-43)39(45)28-37(46-31(4)44)30(3)35-21-22-36-32(18-17-23-42(35,36)11)19-20-33-26-34(47-49(12,13)40(5,6)7)27-38(29(33)2)48-50(14,15)41(8,9)10/h19-20,30,34-38H,2,16-18,21-28H2,1,3-15H3/t30-,34+,35+,36-,37?,38-,42+/m0/s1
• InChIKey: COHOYKHPHZBXIQ-VCOVAEQKSA-N
• XLogP: 11.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.23
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
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 [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate?

The IUPAC name of [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate (CID 91265435) is [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate.

What is the SMILES notation for [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate?

The canonical SMILES for [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C(CC(=O)C4(CC)CC4)OC(C)=O)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 [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate?

The InChIKey is COHOYKHPHZBXIQ-VCOVAEQKSA-N. The full InChI is InChI=1S/C43H74O5Si2/c1-16-43(24-25-43)39(45)28-37(46-31(4)44)30(3)35-21-22-36-32(18-17-23-42(35,36)11)19-20-33-26-34(47-49(12,13)40(5,6)7)27-38(29(33)2)48-50(14,15)41(8,9)10/h19-20,30,34-38H,2,16-18,21-28H2,1,3-15H3/t30-,34+,35+,36-,37?,38-,42+/m0/s1.

What are the key properties of [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate?

[(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate has a molecular weight of 727.23 g/mol, XLogP of 11.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[(1R,3aS,7aR)-4-[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]-1-(1-ethylcyclopropyl)-1-oxopentan-3-yl] acetate is sourced from PubChem (CID 91265435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).