methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate

C26H32O10 — CID 162820672

About methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate

methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate (PubChem CID 162820672) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate
• PubChem CID: 162820672
• Molecular Formula: C26H32O10
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate
• SMILES: COC(=O)C(O)C1C2C3CC1(C)C(=O)C3C(O)C1(O)C2CCC2(C)C(c3ccoc3)OC(=O)CC21O
• InChI: InChI=1S/C26H32O10/c1-23-8-12-15(17(23)18(28)22(31)34-3)13-4-6-24(2)21(11-5-7-35-10-11)36-14(27)9-25(24,32)26(13,33)20(30)16(12)19(23)29/h5,7,10,12-13,15-18,20-21,28,30,32-33H,4,6,8-9H2,1-3H3
• InChIKey: HHPPIVUZPOXENM-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 163.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate?

The IUPAC name of methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate (CID 162820672) is methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate.

What is the SMILES notation for methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate?

The canonical SMILES for methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate is COC(=O)C(O)C1C2C3CC1(C)C(=O)C3C(O)C1(O)C2CCC2(C)C(c3ccoc3)OC(=O)CC21O.

What is the InChIKey of methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate?

The InChIKey is HHPPIVUZPOXENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O10/c1-23-8-12-15(17(23)18(28)22(31)34-3)13-4-6-24(2)21(11-5-7-35-10-11)36-14(27)9-25(24,32)26(13,33)20(30)16(12)19(23)29/h5,7,10,12-13,15-18,20-21,28,30,32-33H,4,6,8-9H2,1-3H3.

What are the key properties of methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate?

methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate has a molecular weight of 504.53 g/mol, XLogP of 0.51, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate is sourced from PubChem (CID 162820672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).