(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate

C28H36O8 — CID 14757788

IUPAC(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
SMILESCC(=O)OC1CC(C)C23CC(CC(OC(=O)C4OC4c4ccccc4)C2(C)C1OC(C)=O)C(C)(C)O3
InChIInChI=1S/C28H36O8/c1-15-12-20(32-16(2)29)24(33-17(3)30)27(6)21(13-19-14-28(15,27)36-26(19,4)5)34-25(31)23-22(35-23)18-10-8-7-9-11-18/h7-11,15,19-24H,12-14H2,1-6H3
InChIKeyLHKHAPJGLACMSP-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.91
Rot. Bonds5

About (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate

(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate (PubChem CID 14757788) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Name(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
PubChem CID14757788
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
SMILESCC(=O)OC1CC(C)C23CC(CC(OC(=O)C4OC4c4ccccc4)C2(C)C1OC(C)=O)C(C)(C)O3
InChIInChI=1S/C28H36O8/c1-15-12-20(32-16(2)29)24(33-17(3)30)27(6)21(13-19-14-28(15,27)36-26(19,4)5)34-25(31)23-22(35-23)18-10-8-7-9-11-18/h7-11,15,19-24H,12-14H2,1-6H3
InChIKeyLHKHAPJGLACMSP-UHFFFAOYSA-N
XLogP3.91
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate?
The IUPAC name of (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate (CID 14757788) is (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate.
What is the SMILES notation for (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate?
The canonical SMILES for (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate is CC(=O)OC1CC(C)C23CC(CC(OC(=O)C4OC4c4ccccc4)C2(C)C1OC(C)=O)C(C)(C)O3.
What is the InChIKey of (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate?
The InChIKey is LHKHAPJGLACMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-15-12-20(32-16(2)29)24(33-17(3)30)27(6)21(13-19-14-28(15,27)36-26(19,4)5)34-25(31)23-22(35-23)18-10-8-7-9-11-18/h7-11,15,19-24H,12-14H2,1-6H3.
What are the key properties of (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate?
(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 14757788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).