[(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate

C29H44Br2O4 — CID 102113698

About [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate

[(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate (PubChem CID 102113698) has the molecular formula C29H44Br2O4 and a molecular weight of 616.48 g/mol. Its IUPAC name is [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate
• PubChem CID: 102113698
• Molecular Formula: C29H44Br2O4
• Molecular Weight: 616.48 g/mol
• Exact Mass: 614.16
• IUPAC Name: [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@@]2(OC[C@H](C)[C@]2(Br)CBr)[C@H]4C)C1
• InChI: InChI=1S/C29H44Br2O4/c1-16-14-33-29(28(16,31)15-30)17(2)25-24(35-29)13-23-21-7-6-19-12-20(34-18(3)32)8-10-26(19,4)22(21)9-11-27(23,25)5/h16-17,19-25H,6-15H2,1-5H3/t16-,17-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28+,29-/m0/s1
• InChIKey: YXLLKODFSRCPQW-OGHYIFQLSA-N
• XLogP: 7.11
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate?

The IUPAC name of [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate (CID 102113698) is [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate.

What is the SMILES notation for [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate?

The canonical SMILES for [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@@]2(OC[C@H](C)[C@]2(Br)CBr)[C@H]4C)C1.

What is the InChIKey of [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate?

The InChIKey is YXLLKODFSRCPQW-OGHYIFQLSA-N. The full InChI is InChI=1S/C29H44Br2O4/c1-16-14-33-29(28(16,31)15-30)17(2)25-24(35-29)13-23-21-7-6-19-12-20(34-18(3)32)8-10-26(19,4)22(21)9-11-27(23,25)5/h16-17,19-25H,6-15H2,1-5H3/t16-,17-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28+,29-/m0/s1.

What are the key properties of [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate?

[(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate has a molecular weight of 616.48 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate is sourced from PubChem (CID 102113698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).