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

C31H50O4 — CID 95371711

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

[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate (PubChem CID 95371711) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
• PubChem CID: 95371711
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
• SMILES: CCCC(=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(CC[C@@H](C)CO2)[C@H]4C)C1
• InChI: InChI=1S/C31H50O4/c1-6-7-27(32)34-22-11-13-29(4)21(16-22)8-9-23-24(29)12-14-30(5)25(23)17-26-28(30)20(3)31(35-26)15-10-19(2)18-33-31/h19-26,28H,6-18H2,1-5H3/t19-,20+,21-,22-,23-,24+,25+,26+,28+,29+,30+,31+/m1/s1
• InChIKey: BNSKYFUGMLMCLM-ZFGLFDIBSA-N
• XLogP: 7.14
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate (CID 95371711) is [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate.

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

The canonical SMILES for [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate is CCCC(=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(CC[C@@H](C)CO2)[C@H]4C)C1.

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

The InChIKey is BNSKYFUGMLMCLM-ZFGLFDIBSA-N. The full InChI is InChI=1S/C31H50O4/c1-6-7-27(32)34-22-11-13-29(4)21(16-22)8-9-23-24(29)12-14-30(5)25(23)17-26-28(30)20(3)31(35-26)15-10-19(2)18-33-31/h19-26,28H,6-18H2,1-5H3/t19-,20+,21-,22-,23-,24+,25+,26+,28+,29+,30+,31+/m1/s1.

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

[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate has a molecular weight of 486.74 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate is sourced from PubChem (CID 95371711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).