[(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate

C20H34O6 — CID 89009318

IUPAC[(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1O[C@@H]2OC(C)(C)CC[C@H]3[C@H](C)CCC([C@H]1C)[C@@]23OO
InChIInChI=1S/C20H34O6/c1-11(2)16(21)23-17-13(4)15-8-7-12(3)14-9-10-19(5,6)25-18(24-17)20(14,15)26-22/h11-15,17-18,22H,7-10H2,1-6H3/t12-,13-,14+,15?,17?,18-,20-/m1/s1
InChIKeyHDJHDYZGKZTLGB-LJGAAJGOSA-N
MW370.49 g/mol
LogP3.98
Rot. Bonds3

About [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate

[(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate (PubChem CID 89009318) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate
PubChem CID89009318
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name[(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1O[C@@H]2OC(C)(C)CC[C@H]3[C@H](C)CCC([C@H]1C)[C@@]23OO
InChIInChI=1S/C20H34O6/c1-11(2)16(21)23-17-13(4)15-8-7-12(3)14-9-10-19(5,6)25-18(24-17)20(14,15)26-22/h11-15,17-18,22H,7-10H2,1-6H3/t12-,13-,14+,15?,17?,18-,20-/m1/s1
InChIKeyHDJHDYZGKZTLGB-LJGAAJGOSA-N
XLogP3.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate?
The IUPAC name of [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate (CID 89009318) is [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate is CC(C)C(=O)OC1O[C@@H]2OC(C)(C)CC[C@H]3[C@H](C)CCC([C@H]1C)[C@@]23OO.
What is the InChIKey of [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate?
The InChIKey is HDJHDYZGKZTLGB-LJGAAJGOSA-N. The full InChI is InChI=1S/C20H34O6/c1-11(2)16(21)23-17-13(4)15-8-7-12(3)14-9-10-19(5,6)25-18(24-17)20(14,15)26-22/h11-15,17-18,22H,7-10H2,1-6H3/t12-,13-,14+,15?,17?,18-,20-/m1/s1.
What are the key properties of [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate?
[(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate has a molecular weight of 370.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,8R,9S,14R)-14-hydroperoxy-4,8,12,12-tetramethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 89009318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).