[6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate

C36H48O12 — CID 73226707

About [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate

[6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate (PubChem CID 73226707) has the molecular formula C36H48O12 and a molecular weight of 672.77 g/mol. Its IUPAC name is [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate
• PubChem CID: 73226707
• Molecular Formula: C36H48O12
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.31
• IUPAC Name: [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1C23OC4(O)C(C)(C(CC(=O)OC)C(C)(C)C(OC(=O)C(C)C)C14O)C2CCC1(C)C3=CC(=O)OC1c1ccoc1
• InChI: InChI=1S/C36H48O12/c1-10-19(4)28(40)47-30-34-21(11-13-32(7)23(34)16-25(38)45-26(32)20-12-14-44-17-20)33(8)22(15-24(37)43-9)31(5,6)29(46-27(39)18(2)3)35(30,41)36(33,42)48-34/h12,14,16-19,21-22,26,29-30,41-42H,10-11,13,15H2,1-9H3
• InChIKey: GEBIODNQUHSEMX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 168.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate?

The IUPAC name of [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate (CID 73226707) is [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate.

What is the SMILES notation for [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate?

The canonical SMILES for [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C23OC4(O)C(C)(C(CC(=O)OC)C(C)(C)C(OC(=O)C(C)C)C14O)C2CCC1(C)C3=CC(=O)OC1c1ccoc1.

What is the InChIKey of [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate?

The InChIKey is GEBIODNQUHSEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O12/c1-10-19(4)28(40)47-30-34-21(11-13-32(7)23(34)16-25(38)45-26(32)20-12-14-44-17-20)33(8)22(15-24(37)43-9)31(5,6)29(46-27(39)18(2)3)35(30,41)36(33,42)48-34/h12,14,16-19,21-22,26,29-30,41-42H,10-11,13,15H2,1-9H3.

What are the key properties of [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate?

[6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate has a molecular weight of 672.77 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate is sourced from PubChem (CID 73226707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).