[(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

C39H56O7 — CID 54498705

About [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

[(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (PubChem CID 54498705) has the molecular formula C39H56O7 and a molecular weight of 636.87 g/mol. Its IUPAC name is [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
• PubChem CID: 54498705
• Molecular Formula: C39H56O7
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.40
• IUPAC Name: [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
• SMILES: CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CCC3C[C@@H](OC(=O)C(C)(C)CCCOc4cc(C)ccc4C)CC(=O)O3)[C@@H]21
• InChI: InChI=1S/C39H56O7/c1-9-26(4)37(41)46-34-21-25(3)19-29-14-13-27(5)32(36(29)34)16-15-30-22-31(23-35(40)44-30)45-38(42)39(7,8)17-10-18-43-33-20-24(2)11-12-28(33)6/h11-14,19-20,25-27,30-32,34,36H,9-10,15-18,21-23H2,1-8H3/t25-,26-,27-,30?,31-,32-,34+,36-/m1/s1
• InChIKey: YAXLKOGAPAXQFW-OEVKFNOSSA-N
• XLogP: 8.25
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?

The IUPAC name of [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (CID 54498705) is [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

What is the SMILES notation for [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?

The canonical SMILES for [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CCC3C[C@@H](OC(=O)C(C)(C)CCCOc4cc(C)ccc4C)CC(=O)O3)[C@@H]21.

What is the InChIKey of [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?

The InChIKey is YAXLKOGAPAXQFW-OEVKFNOSSA-N. The full InChI is InChI=1S/C39H56O7/c1-9-26(4)37(41)46-34-21-25(3)19-29-14-13-27(5)32(36(29)34)16-15-30-22-31(23-35(40)44-30)45-38(42)39(7,8)17-10-18-43-33-20-24(2)11-12-28(33)6/h11-14,19-20,25-27,30-32,34,36H,9-10,15-18,21-23H2,1-8H3/t25-,26-,27-,30?,31-,32-,34+,36-/m1/s1.

What are the key properties of [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?

[(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 636.87 g/mol, XLogP of 8.25, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-[2-[(1R,2R,6S,8S,8aS)-2,6-dimethyl-8-[(2R)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 54498705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).