[1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate

C41H70O6Si2 — CID 56993176

About [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate

[1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate (PubChem CID 56993176) has the molecular formula C41H70O6Si2 and a molecular weight of 715.18 g/mol. Its IUPAC name is [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate.

Molecular Properties

• Compound Name: [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate
• PubChem CID: 56993176
• Molecular Formula: C41H70O6Si2
• Molecular Weight: 715.18 g/mol
• Exact Mass: 714.47
• IUPAC Name: [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4(OC(=O)OC)CC4)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/C41H70O6Si2/c1-28(17-22-36(42)41(24-25-41)45-37(43)44-10)33-20-21-34-30(16-15-23-40(33,34)9)18-19-31-26-32(46-48(11,12)38(3,4)5)27-35(29(31)2)47-49(13,14)39(6,7)8/h17-19,22,28,32-36,42H,2,15-16,20-21,23-27H2,1,3-14H3/t28-,32-,33-,34+,35+,36-,40-/m1/s1
• InChIKey: DQJSGJIXEKSMQX-YQYKLCLKSA-N
• XLogP: 11.06
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.18
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate?

The IUPAC name of [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate (CID 56993176) is [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate.

What is the SMILES notation for [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate?

The canonical SMILES for [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@@H](O)C4(OC(=O)OC)CC4)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 [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate?

The InChIKey is DQJSGJIXEKSMQX-YQYKLCLKSA-N. The full InChI is InChI=1S/C41H70O6Si2/c1-28(17-22-36(42)41(24-25-41)45-37(43)44-10)33-20-21-34-30(16-15-23-40(33,34)9)18-19-31-26-32(46-48(11,12)38(3,4)5)27-35(29(31)2)47-49(13,14)39(6,7)8/h17-19,22,28,32-36,42H,2,15-16,20-21,23-27H2,1,3-14H3/t28-,32-,33-,34+,35+,36-,40-/m1/s1.

What are the key properties of [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate?

[1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate has a molecular weight of 715.18 g/mol, XLogP of 11.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,4R)-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-hydroxypent-2-enyl]cyclopropyl] methyl carbonate is sourced from PubChem (CID 56993176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).