(5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid

C26H42O4 — CID 58633667

About (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid

(5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid (PubChem CID 58633667) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid.

Molecular Properties

• Compound Name: (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid
• PubChem CID: 58633667
• Molecular Formula: C26H42O4
• Molecular Weight: 418.62 g/mol
• Exact Mass: 418.31
• IUPAC Name: (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)C(CC[C@@H](C)CC(C)CC(=O)O)[C@H]21
• InChI: InChI=1S/C26H42O4/c1-7-19(5)26(29)30-23-14-18(4)13-21-10-9-20(6)22(25(21)23)11-8-16(2)12-17(3)15-24(27)28/h9-10,13,16-20,22-23,25H,7-8,11-12,14-15H2,1-6H3,(H,27,28)/t16-,17?,18-,19+,20+,22?,23+,25+/m1/s1
• InChIKey: MITXJISQLLGWJY-AJWKMAOYSA-N
• XLogP: 6.27
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid?

The IUPAC name of (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid (CID 58633667) is (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid.

What is the SMILES notation for (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid?

The canonical SMILES for (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid is CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)C(CC[C@@H](C)CC(C)CC(=O)O)[C@H]21.

What is the InChIKey of (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid?

The InChIKey is MITXJISQLLGWJY-AJWKMAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-7-19(5)26(29)30-23-14-18(4)13-21-10-9-20(6)22(25(21)23)11-8-16(2)12-17(3)15-24(27)28/h9-10,13,16-20,22-23,25H,7-8,11-12,14-15H2,1-6H3,(H,27,28)/t16-,17?,18-,19+,20+,22?,23+,25+/m1/s1.

What are the key properties of (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid?

(5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid has a molecular weight of 418.62 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid is sourced from PubChem (CID 58633667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).