[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate

C34H46O14 — CID 177475263

About [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate

[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate (PubChem CID 177475263) has the molecular formula C34H46O14 and a molecular weight of 678.73 g/mol. Its IUPAC name is [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
• PubChem CID: 177475263
• Molecular Formula: C34H46O14
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.29
• IUPAC Name: [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
• SMILES: CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@H](OC(C)=O)C[C@@H]1OC(C)=O)C2(C)C
• InChI: InChI=1S/C34H46O14/c1-16-27(43-19(4)36)13-26-30(46-22(7)39)12-25(15-42-18(3)35)29(45-21(6)38)14-28(44-20(5)37)17(2)32(47-23(8)40)33(48-24(9)41)31(16)34(26,10)11/h12,26-30,33H,13-15H2,1-11H3/b25-12+,32-17-/t26-,27-,28+,29-,30-,33+/m0/s1
• InChIKey: CVVZHAQTJYVJBN-WJRUJDFGSA-N
• XLogP: 3.74
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate?

The IUPAC name of [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate (CID 177475263) is [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate.

What is the SMILES notation for [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate?

The canonical SMILES for [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate is CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@H](OC(C)=O)C[C@@H]1OC(C)=O)C2(C)C.

What is the InChIKey of [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate?

The InChIKey is CVVZHAQTJYVJBN-WJRUJDFGSA-N. The full InChI is InChI=1S/C34H46O14/c1-16-27(43-19(4)36)13-26-30(46-22(7)39)12-25(15-42-18(3)35)29(45-21(6)38)14-28(44-20(5)37)17(2)32(47-23(8)40)33(48-24(9)41)31(16)34(26,10)11/h12,26-30,33H,13-15H2,1-11H3/b25-12+,32-17-/t26-,27-,28+,29-,30-,33+/m0/s1.

What are the key properties of [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate?

[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate has a molecular weight of 678.73 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate is sourced from PubChem (CID 177475263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).