(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C42H68O7Si2 — CID 59027065

About (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 59027065) has the molecular formula C42H68O7Si2 and a molecular weight of 741.17 g/mol. Its IUPAC name is (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

• Compound Name: (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
• PubChem CID: 59027065
• Molecular Formula: C42H68O7Si2
• Molecular Weight: 741.17 g/mol
• Exact Mass: 740.45
• IUPAC Name: (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
• SMILES: C=C1CCC[C@H]2O[C@@H](C=C[C@@H]2OC)CC#CC(=O)O[C@H]([C@@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C42H68O7Si2/c1-31-17-14-20-37-36(44-9)25-23-33(46-37)18-16-22-40(43)47-38(21-15-19-35(30-31)48-50(10,11)41(3,4)5)39(49-51(12,13)42(6,7)8)26-24-34-29-32(2)27-28-45-34/h15,19,23-27,33-39H,1,14,17-18,20-21,28-30H2,2-13H3/b19-15+,26-24+/t33-,34-,35?,36+,37-,38+,39-/m1/s1
• InChIKey: SGBJOUCOJCODQX-ASWMJRTESA-N
• XLogP: 9.78
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.17
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?

The IUPAC name of (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 59027065) is (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

What is the SMILES notation for (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?

The canonical SMILES for (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CCC[C@H]2O[C@@H](C=C[C@@H]2OC)CC#CC(=O)O[C@H]([C@@H](/C=C/[C@@H]2CC(C)=CCO2)O[Si](C)(C)C(C)(C)C)C/C=C/C(O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?

The InChIKey is SGBJOUCOJCODQX-ASWMJRTESA-N. The full InChI is InChI=1S/C42H68O7Si2/c1-31-17-14-20-37-36(44-9)25-23-33(46-37)18-16-22-40(43)47-38(21-15-19-35(30-31)48-50(10,11)41(3,4)5)39(49-51(12,13)42(6,7)8)26-24-34-29-32(2)27-28-45-34/h15,19,23-27,33-39H,1,14,17-18,20-21,28-30H2,2-13H3/b19-15+,26-24+/t33-,34-,35?,36+,37-,38+,39-/m1/s1.

What are the key properties of (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?

(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 741.17 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 59027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).