[(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C32H46O7Si — CID 161015074

About [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 161015074) has the molecular formula C32H46O7Si and a molecular weight of 570.80 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 161015074
• Molecular Formula: C32H46O7Si
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.30
• IUPAC Name: [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1O[Si](C)(C)C)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3C
• InChI: InChI=1S/C32H46O7Si/c1-18-15-23-31(35,17-37-23)25-27(38-28(34)21-13-11-10-12-14-21)32(36)16-22(39-40(7,8)9)19(2)24(29(32,4)5)20(3)26(33)30(18,25)6/h10-14,18,20,22-23,25,27,35-36H,15-17H2,1-9H3/t18-,20+,22-,23+,25?,27?,30+,31-,32+/m0/s1
• InChIKey: FQWNJTGWKIQQOE-FZGAWELOSA-N
• XLogP: 4.92
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 161015074) is [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1O[Si](C)(C)C)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3C.

What is the InChIKey of [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is FQWNJTGWKIQQOE-FZGAWELOSA-N. The full InChI is InChI=1S/C32H46O7Si/c1-18-15-23-31(35,17-37-23)25-27(38-28(34)21-13-11-10-12-14-21)32(36)16-22(39-40(7,8)9)19(2)24(29(32,4)5)20(3)26(33)30(18,25)6/h10-14,18,20,22-23,25,27,35-36H,15-17H2,1-9H3/t18-,20+,22-,23+,25?,27?,30+,31-,32+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 570.80 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 161015074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).