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

C35H50O5 — CID 95369686

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

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate (PubChem CID 95369686) has the molecular formula C35H50O5 and a molecular weight of 550.78 g/mol. Its IUPAC name is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate
• PubChem CID: 95369686
• Molecular Formula: C35H50O5
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.37
• IUPAC Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H](C[C@@H]43)O[C@]3(CC[C@@H](C)CO3)[C@H]5C)C2)cc1
• InChI: InChI=1S/C35H50O5/c1-21-12-17-35(38-20-21)22(2)31-30(40-35)19-29-27-11-8-24-18-26(39-32(36)23-6-9-25(37-5)10-7-23)13-15-33(24,3)28(27)14-16-34(29,31)4/h6-7,9-10,21-22,24,26-31H,8,11-20H2,1-5H3/t21-,22+,24+,26-,27-,28+,29+,30+,31+,33+,34+,35-/m1/s1
• InChIKey: HSPBTZRUYDLHGR-BZQJGINESA-N
• XLogP: 7.67
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate (CID 95369686) is [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate.

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

The canonical SMILES for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H](C[C@@H]43)O[C@]3(CC[C@@H](C)CO3)[C@H]5C)C2)cc1.

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

The InChIKey is HSPBTZRUYDLHGR-BZQJGINESA-N. The full InChI is InChI=1S/C35H50O5/c1-21-12-17-35(38-20-21)22(2)31-30(40-35)19-29-27-11-8-24-18-26(39-32(36)23-6-9-25(37-5)10-7-23)13-15-33(24,3)28(27)14-16-34(29,31)4/h6-7,9-10,21-22,24,26-31H,8,11-20H2,1-5H3/t21-,22+,24+,26-,27-,28+,29+,30+,31+,33+,34+,35-/m1/s1.

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

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate has a molecular weight of 550.78 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate is sourced from PubChem (CID 95369686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).