[3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C25H38O7 — CID 91988522

About [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 91988522) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 91988522
• Molecular Formula: C25H38O7
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.26
• IUPAC Name: [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC(C)(OO)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
• InChI: InChI=1S/C25H38O7/c1-6-24(3,4)23(28)31-20-14-25(5,32-29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3
• InChIKey: FOGQBCWWWLNSOK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 91988522) is [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)(OO)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21.

What is the InChIKey of [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is FOGQBCWWWLNSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7/c1-6-24(3,4)23(28)31-20-14-25(5,32-29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3.

What are the key properties of [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?

[3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 450.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroperoxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91988522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).