[7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate

C32H40O13 — CID 162972722

About [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate

[7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate (PubChem CID 162972722) has the molecular formula C32H40O13 and a molecular weight of 632.66 g/mol. Its IUPAC name is [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
• PubChem CID: 162972722
• Molecular Formula: C32H40O13
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.25
• IUPAC Name: [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
• SMILES: CC(=O)OCC12C(OC(=O)C=Cc3ccccc3)C(O)CC(C)(O)C13OC(C)(C)C(C(OC(C)=O)C2OC(C)=O)C3OC(C)=O
• InChI: InChI=1S/C32H40O13/c1-17(33)40-16-31-26(44-23(38)14-13-21-11-9-8-10-12-21)22(37)15-30(7,39)32(31)27(42-19(3)35)24(29(5,6)45-32)25(41-18(2)34)28(31)43-20(4)36/h8-14,22,24-28,37,39H,15-16H2,1-7H3
• InChIKey: WFFRIURTLDKLQR-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?

The IUPAC name of [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate (CID 162972722) is [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate is CC(=O)OCC12C(OC(=O)C=Cc3ccccc3)C(O)CC(C)(O)C13OC(C)(C)C(C(OC(C)=O)C2OC(C)=O)C3OC(C)=O.

What is the InChIKey of [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?

The InChIKey is WFFRIURTLDKLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O13/c1-17(33)40-16-31-26(44-23(38)14-13-21-11-9-8-10-12-21)22(37)15-30(7,39)32(31)27(42-19(3)35)24(29(5,6)45-32)25(41-18(2)34)28(31)43-20(4)36/h8-14,22,24-28,37,39H,15-16H2,1-7H3.

What are the key properties of [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?

[7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate has a molecular weight of 632.66 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162972722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).