3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione

C31H54O7 — CID 21133618

IUPAC3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione
SMILESCCC(CC)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C(C)(C)CC)C(OO)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C31H54O7/c1-10-19(11-2)24-22(27(32)36-28(24)33)16-20(15-18(4)26(38-35)29(5,6)12-3)25(37-34)23-17-21-13-14-31(23,9)30(21,7)8/h18-26,34-35H,10-17H2,1-9H3
InChIKeyDHNKSCJLAKPNGU-UHFFFAOYSA-N
MW538.77 g/mol
LogP7.39
Rot. Bonds14

About 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione

3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione (PubChem CID 21133618) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione
PubChem CID21133618
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Name3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione
SMILESCCC(CC)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C(C)(C)CC)C(OO)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C31H54O7/c1-10-19(11-2)24-22(27(32)36-28(24)33)16-20(15-18(4)26(38-35)29(5,6)12-3)25(37-34)23-17-21-13-14-31(23,9)30(21,7)8/h18-26,34-35H,10-17H2,1-9H3
InChIKeyDHNKSCJLAKPNGU-UHFFFAOYSA-N
XLogP7.39
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione with MolForge

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Related Compounds

methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate
CID 12922891
Dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678190
Methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
CID 20680047
Methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
CID 20680049
Tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
CID 20680050
Methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
CID 20692404
Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
(3,3-Dimethyl-5-oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736074
(5-Oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736081
(1-Ethylcyclopentyl) 3,5-diethyl-8-methyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771725
3,5-Diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 20771726
Bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771729

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione?
The IUPAC name of 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione (CID 21133618) is 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione.
What is the SMILES notation for 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione?
The canonical SMILES for 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione is CCC(CC)C1C(=O)OC(=O)C1CC(CC(C)C(OO)C(C)(C)CC)C(OO)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione?
The InChIKey is DHNKSCJLAKPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O7/c1-10-19(11-2)24-22(27(32)36-28(24)33)16-20(15-18(4)26(38-35)29(5,6)12-3)25(37-34)23-17-21-13-14-31(23,9)30(21,7)8/h18-26,34-35H,10-17H2,1-9H3.
What are the key properties of 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione?
3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione has a molecular weight of 538.77 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione is sourced from PubChem (CID 21133618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).