(2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate

C30H38O12 — CID 162871608

About (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate

(2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate (PubChem CID 162871608) has the molecular formula C30H38O12 and a molecular weight of 590.62 g/mol. Its IUPAC name is (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate.

Molecular Properties

• Compound Name: (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate
• PubChem CID: 162871608
• Molecular Formula: C30H38O12
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.24
• IUPAC Name: (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate
• SMILES: CC(=O)OC1CC2(OC(C)=O)C3OC(=O)C4=CCC(OC(C)=O)C(C)(C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C)C43
• InChI: InChI=1S/C30H38O12/c1-13-20(37-14(2)31)12-30(42-18(6)35)25-23-19(27(36)41-25)10-11-21(38-15(3)32)29(23,9)26(40-17(5)34)24(39-16(4)33)22(13)28(30,7)8/h10,20-21,23-26H,11-12H2,1-9H3
• InChIKey: PAULMPXEAHEJHY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate?

The IUPAC name of (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate (CID 162871608) is (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate.

What is the SMILES notation for (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate?

The canonical SMILES for (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate is CC(=O)OC1CC2(OC(C)=O)C3OC(=O)C4=CCC(OC(C)=O)C(C)(C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C)C43.

What is the InChIKey of (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate?

The InChIKey is PAULMPXEAHEJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O12/c1-13-20(37-14(2)31)12-30(42-18(6)35)25-23-19(27(36)41-25)10-11-21(38-15(3)32)29(23,9)26(40-17(5)34)24(39-16(4)33)22(13)28(30,7)8/h10,20-21,23-26H,11-12H2,1-9H3.

What are the key properties of (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate?

(2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate has a molecular weight of 590.62 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,7,8-tetraacetyloxy-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-5,12-dien-10-yl) acetate is sourced from PubChem (CID 162871608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).