[2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate

C33H44O14 — CID 163115147

About [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate

[2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate (PubChem CID 163115147) has the molecular formula C33H44O14 and a molecular weight of 664.70 g/mol. Its IUPAC name is [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate
• PubChem CID: 163115147
• Molecular Formula: C33H44O14
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.27
• IUPAC Name: [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate
• SMILES: CC(=O)OCC1=CC2OC(=O)C(C)C2(O)C(OC(C)=O)C2C3(CCC(OC(C)=O)C2(C)C(OC(=O)COC(=O)CC(C)C)C=C1)CO3
• InChI: InChI=1S/C33H44O14/c1-17(2)12-26(37)42-15-27(38)46-23-9-8-22(14-41-19(4)34)13-25-33(40,18(3)30(39)47-25)29(45-21(6)36)28-31(23,7)24(44-20(5)35)10-11-32(28)16-43-32/h8-9,13,17-18,23-25,28-29,40H,10-12,14-16H2,1-7H3
• InChIKey: WZKUWNMWHWGQJH-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 190.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate?

The IUPAC name of [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate (CID 163115147) is [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate.

What is the SMILES notation for [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate?

The canonical SMILES for [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate is CC(=O)OCC1=CC2OC(=O)C(C)C2(O)C(OC(C)=O)C2C3(CCC(OC(C)=O)C2(C)C(OC(=O)COC(=O)CC(C)C)C=C1)CO3.

What is the InChIKey of [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate?

The InChIKey is WZKUWNMWHWGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O14/c1-17(2)12-26(37)42-15-27(38)46-23-9-8-22(14-41-19(4)34)13-25-33(40,18(3)30(39)47-25)29(45-21(6)36)28-31(23,7)24(44-20(5)35)10-11-32(28)16-43-32/h8-9,13,17-18,23-25,28-29,40H,10-12,14-16H2,1-7H3.

What are the key properties of [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate?

[2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate has a molecular weight of 664.70 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate is sourced from PubChem (CID 163115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).