methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate

C34H48O9 — CID 86279071

About methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate

methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate (PubChem CID 86279071) has the molecular formula C34H48O9 and a molecular weight of 600.75 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
• PubChem CID: 86279071
• Molecular Formula: C34H48O9
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.33
• IUPAC Name: methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
• SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(O)CC(C)C)[C@@]1(C)[C@@H]23
• InChI: InChI=1S/C34H48O9/c1-17(2)11-27(37)43-25-14-24(41-19(4)35)32(5)16-40-29-30(32)33(25,6)23(13-26(36)38-8)34(7)28-18(3)21(20-9-10-39-15-20)12-22(28)42-31(29)34/h9-10,15,17,21-25,27,29-31,37H,11-14,16H2,1-8H3/t21-,22-,23-,24-,25+,27?,29-,30+,31-,32-,33+,34-/m1/s1
• InChIKey: LYUWMWCCBQYMQR-OBQAZCFTSA-N
• XLogP: 5.16
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate?

The IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate (CID 86279071) is methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate?

The canonical SMILES for methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate is COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(O)CC(C)C)[C@@]1(C)[C@@H]23.

What is the InChIKey of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate?

The InChIKey is LYUWMWCCBQYMQR-OBQAZCFTSA-N. The full InChI is InChI=1S/C34H48O9/c1-17(2)11-27(37)43-25-14-24(41-19(4)35)32(5)16-40-29-30(32)33(25,6)23(13-26(36)38-8)34(7)28-18(3)21(20-9-10-39-15-20)12-22(28)42-31(29)34/h9-10,15,17,21-25,27,29-31,37H,11-14,16H2,1-8H3/t21-,22-,23-,24-,25+,27?,29-,30+,31-,32-,33+,34-/m1/s1.

What are the key properties of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate?

methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate has a molecular weight of 600.75 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate is sourced from PubChem (CID 86279071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).