[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

C27H38O10 — CID 163018942

About [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (PubChem CID 163018942) has the molecular formula C27H38O10 and a molecular weight of 522.59 g/mol. Its IUPAC name is [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.

Molecular Properties

• Compound Name: [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
• PubChem CID: 163018942
• Molecular Formula: C27H38O10
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.25
• IUPAC Name: [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
• SMILES: C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CCC(COC)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12
• InChI: InChI=1S/C27H38O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h12,15,20-24,32H,1,8-11,13H2,2-7H3
• InChIKey: PBCFJQLYWDWONO-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?

The IUPAC name of [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (CID 163018942) is [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.

What is the SMILES notation for [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?

The canonical SMILES for [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CCC(COC)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12.

What is the InChIKey of [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?

The InChIKey is PBCFJQLYWDWONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h12,15,20-24,32H,1,8-11,13H2,2-7H3.

What are the key properties of [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?

[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate has a molecular weight of 522.59 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is sourced from PubChem (CID 163018942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).