4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C31H46O7 — CID 22974428

IUPAC4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(CC(COO)(C4)C1)C3)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C31H46O7/c1-5-35-17(4)37-28(32)26-22-8-23(25-21-7-20(24(22)25)15(2)16(21)3)27(26)29(33)38-31-11-18-6-19(12-31)10-30(9-18,13-31)14-36-34/h15-27,34H,5-14H2,1-4H3
InChIKeyVLOHUTUTYYGOSW-UHFFFAOYSA-N
MW530.70 g/mol
LogP5.32
Rot. Bonds8

About 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 22974428) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID22974428
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(CC(COO)(C4)C1)C3)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C31H46O7/c1-5-35-17(4)37-28(32)26-22-8-23(25-21-7-20(24(22)25)15(2)16(21)3)27(26)29(33)38-31-11-18-6-19(12-31)10-30(9-18,13-31)14-36-34/h15-27,34H,5-14H2,1-4H3
InChIKeyVLOHUTUTYYGOSW-UHFFFAOYSA-N
XLogP5.32
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20693851
4-O-(2-adamantyl) 5-O-(2-ethoxybutan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 20693865
3-(9,10-Dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)oxyadamantane-1-carboxylic acid
CID 22974420
(3-Methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 22974421
Tert-butyl 3-[2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
CID 23531120
Oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
CID 23531132
Bis(oxan-2-yl) 5-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1,3-dicarboxylate
CID 23531133
3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23531642
3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550623
5-(1-Adamantyloxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 23550727
4-O-(1-adamantyl) 5-O-tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 23550748
4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 23550758

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 22974428) is 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(CC(COO)(C4)C1)C3)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is VLOHUTUTYYGOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O7/c1-5-35-17(4)37-28(32)26-22-8-23(25-21-7-20(24(22)25)15(2)16(21)3)27(26)29(33)38-31-11-18-6-19(12-31)10-30(9-18,13-31)14-36-34/h15-27,34H,5-14H2,1-4H3.
What are the key properties of 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 530.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 22974428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).