[(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate

C32H49BrO5 — CID 10793583

About [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate

[(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate (PubChem CID 10793583) has the molecular formula C32H49BrO5 and a molecular weight of 593.64 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate
• PubChem CID: 10793583
• Molecular Formula: C32H49BrO5
• Molecular Weight: 593.64 g/mol
• Exact Mass: 592.28
• IUPAC Name: [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C=C3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](Br)C[C@]5(C)[C@H]4C[C@H](OC(=O)C(C)(C)C)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C32H49BrO5/c1-17-10-11-32(36-16-17)18(2)27-25(38-32)13-22-20-9-8-19-12-24(34)23(33)15-30(19,6)21(20)14-26(31(22,27)7)37-28(35)29(3,4)5/h13,17-21,23-27,34H,8-12,14-16H2,1-7H3/t17-,18-,19-,20+,21-,23+,24+,25-,26-,27-,30-,31+,32+/m0/s1
• InChIKey: RBVPPFWLXBOXOD-YOMYMHNUSA-N
• XLogP: 6.66
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate (CID 10793583) is [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate is C[C@H]1CC[C@@]2(OC1)O[C@H]1C=C3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](Br)C[C@]5(C)[C@H]4C[C@H](OC(=O)C(C)(C)C)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate?

The InChIKey is RBVPPFWLXBOXOD-YOMYMHNUSA-N. The full InChI is InChI=1S/C32H49BrO5/c1-17-10-11-32(36-16-17)18(2)27-25(38-32)13-22-20-9-8-19-12-24(34)23(33)15-30(19,6)21(20)14-26(31(22,27)7)37-28(35)29(3,4)5/h13,17-21,23-27,34H,8-12,14-16H2,1-7H3/t17-,18-,19-,20+,21-,23+,24+,25-,26-,27-,30-,31+,32+/m0/s1.

What are the key properties of [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate?

[(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate has a molecular weight of 593.64 g/mol, XLogP of 6.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15R,16R,18S)-15-bromo-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10793583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).