9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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

C29H40O9 — CID 18703944

IUPAC9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C29H40O9/c1-13(2)19-8-16-9-26(11-30)18-7-6-15(5)17(18)10-27(16,28(19,26)25(32)33)12-34-29-23(31)21-20(35-14(3)4)22(37-29)24(36-21)38-29/h8,11,13-18,20-24,31H,6-7,9-10,12H2,1-5H3,(H,32,33)
InChIKeyLFDQOCJUJGCKLX-UHFFFAOYSA-N
MW532.63 g/mol
LogP2.89
Rot. Bonds8

About 9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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-propan-2-yloxy-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 18703944) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is 9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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-propan-2-yloxy-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 CID18703944
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Name9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C29H40O9/c1-13(2)19-8-16-9-26(11-30)18-7-6-15(5)17(18)10-27(16,28(19,26)25(32)33)12-34-29-23(31)21-20(35-14(3)4)22(37-29)24(36-21)38-29/h8,11,13-18,20-24,31H,6-7,9-10,12H2,1-5H3,(H,32,33)
InChIKeyLFDQOCJUJGCKLX-UHFFFAOYSA-N
XLogP2.89
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-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 18703944) is 9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-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)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-propan-2-yloxy-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 LFDQOCJUJGCKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O9/c1-13(2)19-8-16-9-26(11-30)18-7-6-15(5)17(18)10-27(16,28(19,26)25(32)33)12-34-29-23(31)21-20(35-14(3)4)22(37-29)24(36-21)38-29/h8,11,13-18,20-24,31H,6-7,9-10,12H2,1-5H3,(H,32,33).
What are the key properties of 9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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-propan-2-yloxy-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 532.63 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-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 18703944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).