[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate

C31H50O4 — CID 45115192

About [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate

[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate (PubChem CID 45115192) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate
• PubChem CID: 45115192
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC3O[C@]4(CC[C@@H](C)CO4)C(C)C32)C1
• InChI: InChI=1S/C31H50O4/c1-18(2)28(32)34-22-10-12-29(5)21(15-22)7-8-23-24(29)11-13-30(6)25(23)16-26-27(30)20(4)31(35-26)14-9-19(3)17-33-31/h18-27H,7-17H2,1-6H3/t19-,20?,21?,22+,23?,24?,25?,26?,27?,29+,30+,31-/m1/s1
• InChIKey: IYSCDPLHYJKXAB-PEXHJCFZSA-N
• XLogP: 7.00
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate?

The IUPAC name of [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate (CID 45115192) is [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate.

What is the SMILES notation for [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate?

The canonical SMILES for [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC3O[C@]4(CC[C@@H](C)CO4)C(C)C32)C1.

What is the InChIKey of [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate?

The InChIKey is IYSCDPLHYJKXAB-PEXHJCFZSA-N. The full InChI is InChI=1S/C31H50O4/c1-18(2)28(32)34-22-10-12-29(5)21(15-22)7-8-23-24(29)11-13-30(6)25(23)16-26-27(30)20(4)31(35-26)14-9-19(3)17-33-31/h18-27H,7-17H2,1-6H3/t19-,20?,21?,22+,23?,24?,25?,26?,27?,29+,30+,31-/m1/s1.

What are the key properties of [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate?

[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate has a molecular weight of 486.74 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate is sourced from PubChem (CID 45115192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).