9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C31H42O10 — CID 15459986

IUPAC9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)CC(=O)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C31H42O10/c1-14(2)8-21(33)38-22-23-25(34)31(40-24(22)26(39-23)41-31)37-13-29-11-18-16(5)6-7-19(18)28(12-32)10-17(29)9-20(15(3)4)30(28,29)27(35)36/h9,12,14-19,22-26,34H,6-8,10-11,13H2,1-5H3,(H,35,36)
InChIKeyBNBIOMRUEPXDEH-UHFFFAOYSA-N
MW574.67 g/mol
LogP3.05
Rot. Bonds9

About 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 15459986) has the molecular formula C31H42O10 and a molecular weight of 574.67 g/mol. Its IUPAC name is 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID15459986
Molecular FormulaC31H42O10
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)CC(=O)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C31H42O10/c1-14(2)8-21(33)38-22-23-25(34)31(40-24(22)26(39-23)41-31)37-13-29-11-18-16(5)6-7-19(18)28(12-32)10-17(29)9-20(15(3)4)30(28,29)27(35)36/h9,12,14-19,22-26,34H,6-8,10-11,13H2,1-5H3,(H,35,36)
InChIKeyBNBIOMRUEPXDEH-UHFFFAOYSA-N
XLogP3.05
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 15459986) is 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)CC(=O)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O.
What is the InChIKey of 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is BNBIOMRUEPXDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O10/c1-14(2)8-21(33)38-22-23-25(34)31(40-24(22)26(39-23)41-31)37-13-29-11-18-16(5)6-7-19(18)28(12-32)10-17(29)9-20(15(3)4)30(28,29)27(35)36/h9,12,14-19,22-26,34H,6-8,10-11,13H2,1-5H3,(H,35,36).
What are the key properties of 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 574.67 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 15459986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).