(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione

C27H36O4 — CID 15838770

About (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione (PubChem CID 15838770) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione.

Molecular Properties

• Compound Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione
• PubChem CID: 15838770
• Molecular Formula: C27H36O4
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.26
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C27H36O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h8-9,11,15-16,19-22,24H,5-7,10,12-14H2,1-4H3/t15-,16+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
• InChIKey: JDSJUZFRNWAFKP-HGMFYQPQSA-N
• XLogP: 4.88
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione?

The IUPAC name of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione (CID 15838770) is (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione.

What is the SMILES notation for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione?

The canonical SMILES for (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione?

The InChIKey is JDSJUZFRNWAFKP-HGMFYQPQSA-N. The full InChI is InChI=1S/C27H36O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h8-9,11,15-16,19-22,24H,5-7,10,12-14H2,1-4H3/t15-,16+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1.

What are the key properties of (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione?

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione has a molecular weight of 424.58 g/mol, XLogP of 4.88, 0 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,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,2'-oxane]-10,16-dione is sourced from PubChem (CID 15838770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).