[(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate

C27H34O8 — CID 53389762

About [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate

[(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate (PubChem CID 53389762) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate
• PubChem CID: 53389762
• Molecular Formula: C27H34O8
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.23
• IUPAC Name: [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)CC(C)[C@H]1C)OCO3
• InChI: InChI=1S/C27H34O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)24(31-6)22(28)20(16)21-17(23)11-19-25(26(21)32-7)34-12-33-19/h10-11,13-15,23,28H,8-9,12H2,1-7H3/t13?,14?,15-,23-/m1/s1
• InChIKey: SPVLTCDJGAWXRM-WBOMUBPMSA-N
• XLogP: 5.27
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate?

The IUPAC name of [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate (CID 53389762) is [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate.

What is the SMILES notation for [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate?

The canonical SMILES for [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)CC(C)[C@H]1C)OCO3.

What is the InChIKey of [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate?

The InChIKey is SPVLTCDJGAWXRM-WBOMUBPMSA-N. The full InChI is InChI=1S/C27H34O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)24(31-6)22(28)20(16)21-17(23)11-19-25(26(21)32-7)34-12-33-19/h10-11,13-15,23,28H,8-9,12H2,1-7H3/t13?,14?,15-,23-/m1/s1.

What are the key properties of [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate?

[(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate has a molecular weight of 486.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate is sourced from PubChem (CID 53389762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).