[(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate

C47H77NO6Si2 — CID 10700575

About [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate

[(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate (PubChem CID 10700575) has the molecular formula C47H77NO6Si2 and a molecular weight of 808.31 g/mol. Its IUPAC name is [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate
• PubChem CID: 10700575
• Molecular Formula: C47H77NO6Si2
• Molecular Weight: 808.31 g/mol
• Exact Mass: 807.53
• IUPAC Name: [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)/C(=C/CCCC(C)(C)OCOC)[C@H](OC(=O)Nc4ccccc4)C[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/C47H77NO6Si2/c1-34-36(30-38(53-55(12,13)44(2,3)4)31-41(34)54-56(14,15)45(5,6)7)27-26-35-22-21-29-47(10)39(25-19-20-28-46(8,9)51-33-50-11)42(32-40(35)47)52-43(49)48-37-23-17-16-18-24-37/h16-18,23-27,38,40-42H,1,19-22,28-33H2,2-15H3,(H,48,49)/b35-26+,36-27-,39-25+/t38-,40+,41+,42-,47-/m1/s1
• InChIKey: ZLJDXYUIQAPSME-IAQZWGEJSA-N
• XLogP: 13.29
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.31
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate?

The IUPAC name of [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate (CID 10700575) is [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate.

What is the SMILES notation for [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate?

The canonical SMILES for [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate is C=C1/C(=C\C=C2/CCC[C@]3(C)/C(=C/CCCC(C)(C)OCOC)[C@H](OC(=O)Nc4ccccc4)C[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 [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate?

The InChIKey is ZLJDXYUIQAPSME-IAQZWGEJSA-N. The full InChI is InChI=1S/C47H77NO6Si2/c1-34-36(30-38(53-55(12,13)44(2,3)4)31-41(34)54-56(14,15)45(5,6)7)27-26-35-22-21-29-47(10)39(25-19-20-28-46(8,9)51-33-50-11)42(32-40(35)47)52-43(49)48-37-23-17-16-18-24-37/h16-18,23-27,38,40-42H,1,19-22,28-33H2,2-15H3,(H,48,49)/b35-26+,36-27-,39-25+/t38-,40+,41+,42-,47-/m1/s1.

What are the key properties of [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate?

[(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate has a molecular weight of 808.31 g/mol, XLogP of 13.29, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate is sourced from PubChem (CID 10700575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).