methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate

C24H29BrO9 — CID 10554471

About methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate

methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate (PubChem CID 10554471) has the molecular formula C24H29BrO9 and a molecular weight of 541.39 g/mol. Its IUPAC name is methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate
• PubChem CID: 10554471
• Molecular Formula: C24H29BrO9
• Molecular Weight: 541.39 g/mol
• Exact Mass: 540.10
• IUPAC Name: methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate
• SMILES: COC(=O)C1C2[C@@]3(C[C@@H](OC(C)=O)[C@H](Br)[C@]2(C)C(=O)O3)C2CC[C@]3(OC(C)=O)C[C@]12C[C@]31CO1
• InChI: InChI=1S/C24H29BrO9/c1-11(26)32-13-7-24-14-5-6-22(33-12(2)27)8-21(14,9-23(22)10-31-23)15(18(28)30-4)16(24)20(3,17(13)25)19(29)34-24/h13-17H,5-10H2,1-4H3/t13-,14?,15?,16?,17+,20-,21-,22+,23+,24-/m1/s1
• InChIKey: HVDAWASGERJJRQ-JSIOOZESSA-N
• XLogP: 2.07
• TPSA: 117.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.39
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate?

The IUPAC name of methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate (CID 10554471) is methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate.

What is the SMILES notation for methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate?

The canonical SMILES for methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate is COC(=O)C1C2[C@@]3(C[C@@H](OC(C)=O)[C@H](Br)[C@]2(C)C(=O)O3)C2CC[C@]3(OC(C)=O)C[C@]12C[C@]31CO1.

What is the InChIKey of methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate?

The InChIKey is HVDAWASGERJJRQ-JSIOOZESSA-N. The full InChI is InChI=1S/C24H29BrO9/c1-11(26)32-13-7-24-14-5-6-22(33-12(2)27)8-21(14,9-23(22)10-31-23)15(18(28)30-4)16(24)20(3,17(13)25)19(29)34-24/h13-17H,5-10H2,1-4H3/t13-,14?,15?,16?,17+,20-,21-,22+,23+,24-/m1/s1.

What are the key properties of methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate?

methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate has a molecular weight of 541.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate is sourced from PubChem (CID 10554471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).