(2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate

C29H40O13 — CID 162930184

About (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate

(2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate (PubChem CID 162930184) has the molecular formula C29H40O13 and a molecular weight of 596.63 g/mol. Its IUPAC name is (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate.

Molecular Properties

• Compound Name: (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate
• PubChem CID: 162930184
• Molecular Formula: C29H40O13
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.25
• IUPAC Name: (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate
• SMILES: CC(=O)OC1CC2(O)C(OC(C)=O)C3C(C(O)CC(OC(C)=O)C34CO4)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C
• InChI: InChI=1S/C29H40O13/c1-12-19(38-13(2)30)10-29(36)26(42-17(6)34)23-21(18(35)9-20(39-14(3)31)28(23)11-37-28)24(40-15(4)32)25(41-16(5)33)22(12)27(29,7)8/h18-21,23-26,35-36H,9-11H2,1-8H3
• InChIKey: FFCWRLFQIKDRNO-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 184.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	0.90
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate?

The IUPAC name of (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate (CID 162930184) is (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate.

What is the SMILES notation for (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate?

The canonical SMILES for (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate is CC(=O)OC1CC2(O)C(OC(C)=O)C3C(C(O)CC(OC(C)=O)C34CO4)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C.

What is the InChIKey of (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate?

The InChIKey is FFCWRLFQIKDRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O13/c1-12-19(38-13(2)30)10-29(36)26(42-17(6)34)23-21(18(35)9-20(39-14(3)31)28(23)11-37-28)24(40-15(4)32)25(41-16(5)33)22(12)27(29,7)8/h18-21,23-26,35-36H,9-11H2,1-8H3.

What are the key properties of (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate?

(2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate has a molecular weight of 596.63 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate is sourced from PubChem (CID 162930184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).