methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate

C32H50O10Si2 — CID 11802385

About methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate

methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate (PubChem CID 11802385) has the molecular formula C32H50O10Si2 and a molecular weight of 650.91 g/mol. Its IUPAC name is methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
• PubChem CID: 11802385
• Molecular Formula: C32H50O10Si2
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.29
• IUPAC Name: methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
• SMILES: COC(=O)[C@]12OC[C@]34[C@H](OC(=O)C[C@@H]13)[C@H](OC(=O)C=C(C)C)[C@H]1[C@H](C)C(=O)CC[C@]1(C)[C@H]4[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C
• InChI: InChI=1S/C32H50O10Si2/c1-17(2)14-21(34)39-24-23-18(3)19(33)12-13-30(23,4)26-25(41-43(6,7)8)28(42-44(9,10)11)32(29(36)37-5)20-15-22(35)40-27(24)31(20,26)16-38-32/h14,18,20,23-28H,12-13,15-16H2,1-11H3/t18-,20-,23-,24-,25-,26-,27-,28+,30+,31+,32+/m1/s1
• InChIKey: ZDGIWYLTBFGJMY-YNXTUJASSA-N
• XLogP: 4.43
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?

The IUPAC name of methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate (CID 11802385) is methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.

What is the SMILES notation for methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?

The canonical SMILES for methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate is COC(=O)[C@]12OC[C@]34[C@H](OC(=O)C[C@@H]13)[C@H](OC(=O)C=C(C)C)[C@H]1[C@H](C)C(=O)CC[C@]1(C)[C@H]4[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C.

What is the InChIKey of methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?

The InChIKey is ZDGIWYLTBFGJMY-YNXTUJASSA-N. The full InChI is InChI=1S/C32H50O10Si2/c1-17(2)14-21(34)39-24-23-18(3)19(33)12-13-30(23,4)26-25(41-43(6,7)8)28(42-44(9,10)11)32(29(36)37-5)20-15-22(35)40-27(24)31(20,26)16-38-32/h14,18,20,23-28H,12-13,15-16H2,1-11H3/t18-,20-,23-,24-,25-,26-,27-,28+,30+,31+,32+/m1/s1.

What are the key properties of methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate?

methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate has a molecular weight of 650.91 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,6S,7R,8S,9S,13S,14R,15R,16S,17S)-9,13-dimethyl-7-(3-methylbut-2-enoyloxy)-4,10-dioxo-15,16-bis(trimethylsilyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate is sourced from PubChem (CID 11802385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).