[(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate

C30H45BrO5 — CID 161482955

About [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate

[(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate (PubChem CID 161482955) has the molecular formula C30H45BrO5 and a molecular weight of 565.59 g/mol. Its IUPAC name is [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate.

Molecular Properties

• Compound Name: [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate
• PubChem CID: 161482955
• Molecular Formula: C30H45BrO5
• Molecular Weight: 565.59 g/mol
• Exact Mass: 564.25
• IUPAC Name: [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5OC6(CCC(C)CC6)C(C)C54)C3C(Br)C(=O)[C@@]2(O)C1
• InChI: InChI=1S/C30H45BrO5/c1-16-6-12-29(13-7-16)17(2)24-22(36-29)14-21-23-20(9-10-27(21,24)4)28(5)11-8-19(35-18(3)32)15-30(28,34)26(33)25(23)31/h16-17,19-25,34H,6-15H2,1-5H3/t16?,17?,19?,20?,21?,22?,23?,24?,25?,27?,28?,29?,30-/m0/s1
• InChIKey: CNMBLAOAERDMKW-MYPQCJGASA-N
• XLogP: 5.84
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate?

The IUPAC name of [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate (CID 161482955) is [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate.

What is the SMILES notation for [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate?

The canonical SMILES for [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5OC6(CCC(C)CC6)C(C)C54)C3C(Br)C(=O)[C@@]2(O)C1.

What is the InChIKey of [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate?

The InChIKey is CNMBLAOAERDMKW-MYPQCJGASA-N. The full InChI is InChI=1S/C30H45BrO5/c1-16-6-12-29(13-7-16)17(2)24-22(36-29)14-21-23-20(9-10-27(21,24)4)28(5)11-8-19(35-18(3)32)15-30(28,34)26(33)25(23)31/h16-17,19-25,34H,6-15H2,1-5H3/t16?,17?,19?,20?,21?,22?,23?,24?,25?,27?,28?,29?,30-/m0/s1.

What are the key properties of [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate?

[(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate has a molecular weight of 565.59 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate is sourced from PubChem (CID 161482955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).