[(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate

C41H72O6Si2 — CID 54036920

About [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate

[(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate (PubChem CID 54036920) has the molecular formula C41H72O6Si2 and a molecular weight of 717.19 g/mol. Its IUPAC name is [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate
• PubChem CID: 54036920
• Molecular Formula: C41H72O6Si2
• Molecular Weight: 717.19 g/mol
• Exact Mass: 716.49
• IUPAC Name: [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate
• SMILES: C=C(C=C[C@@H](O)C(C)(C)OC(=O)OCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C)CC[C@]12C
• InChI: InChI=1S/C41H72O6Si2/c1-17-44-37(43)45-40(10,11)36(42)23-18-28(2)33-21-22-34-30(24-25-41(33,34)12)19-20-31-26-32(46-48(13,14)38(4,5)6)27-35(29(31)3)47-49(15,16)39(7,8)9/h18-20,23,29,32-36,42H,2,17,21-22,24-27H2,1,3-16H3/t29-,32-,33-,34+,35-,36-,41-/m1/s1
• InChIKey: LJPOIYKUARMELA-XQUNGUBZSA-N
• XLogP: 11.30
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.19
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate?

The IUPAC name of [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate (CID 54036920) is [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate.

What is the SMILES notation for [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate?

The canonical SMILES for [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate is C=C(C=C[C@@H](O)C(C)(C)OC(=O)OCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C)CC[C@]12C.

What is the InChIKey of [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate?

The InChIKey is LJPOIYKUARMELA-XQUNGUBZSA-N. The full InChI is InChI=1S/C41H72O6Si2/c1-17-44-37(43)45-40(10,11)36(42)23-18-28(2)33-21-22-34-30(24-25-41(33,34)12)19-20-31-26-32(46-48(13,14)38(4,5)6)27-35(29(31)3)47-49(15,16)39(7,8)9/h18-20,23,29,32-36,42H,2,17,21-22,24-27H2,1,3-16H3/t29-,32-,33-,34+,35-,36-,41-/m1/s1.

What are the key properties of [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate?

[(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate has a molecular weight of 717.19 g/mol, XLogP of 11.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-6-[(1R,3aS,6aR)-4-[2-[(2R,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexylidene]ethylidene]-6a-methyl-1,2,3,3a,5,6-hexahydropentalen-1-yl]-3-hydroxy-2-methylhepta-4,6-dien-2-yl] ethyl carbonate is sourced from PubChem (CID 54036920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).