methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate

C34H44O13 — CID 162954918

About methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate

methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate (PubChem CID 162954918) has the molecular formula C34H44O13 and a molecular weight of 660.71 g/mol. Its IUPAC name is methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate
• PubChem CID: 162954918
• Molecular Formula: C34H44O13
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.28
• IUPAC Name: methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate
• SMILES: COC(=O)CC1(C)C(OC(C)=O)CC(O)C2C3C(OC(C)=O)C(OC(C)=O)C4(C)C(c5ccoc5)CC5OC54C3C(OC(C)=O)CC21
• InChI: InChI=1S/C34H44O13/c1-15(35)43-23-10-21-27(22(39)12-24(44-16(2)36)32(21,5)13-26(40)41-7)28-29(23)34-25(47-34)11-20(19-8-9-42-14-19)33(34,6)31(46-18(4)38)30(28)45-17(3)37/h8-9,14,20-25,27-31,39H,10-13H2,1-7H3
• InChIKey: JFMVHJYDSQWHLP-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 177.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate?

The IUPAC name of methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate (CID 162954918) is methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate.

What is the SMILES notation for methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate?

The canonical SMILES for methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate is COC(=O)CC1(C)C(OC(C)=O)CC(O)C2C3C(OC(C)=O)C(OC(C)=O)C4(C)C(c5ccoc5)CC5OC54C3C(OC(C)=O)CC21.

What is the InChIKey of methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate?

The InChIKey is JFMVHJYDSQWHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O13/c1-15(35)43-23-10-21-27(22(39)12-24(44-16(2)36)32(21,5)13-26(40)41-7)28-29(23)34-25(47-34)11-20(19-8-9-42-14-19)33(34,6)31(46-18(4)38)30(28)45-17(3)37/h8-9,14,20-25,27-31,39H,10-13H2,1-7H3.

What are the key properties of methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate?

methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate has a molecular weight of 660.71 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8,9,14,18-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-7,15-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-15-yl]acetate is sourced from PubChem (CID 162954918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).