9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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

C34H40O10 — CID 18703967

IUPAC9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5OC(C(OC(=O)Cc6ccccc6)C5O2)C4O)C13C(=O)O
InChIInChI=1S/C34H40O10/c1-17(2)23-12-20-13-31(15-35)22-10-9-18(3)21(22)14-32(20,33(23,31)30(38)39)16-40-34-28(37)26-25(27(43-34)29(42-26)44-34)41-24(36)11-19-7-5-4-6-8-19/h4-8,12,15,17-18,20-22,25-29,37H,9-11,13-14,16H2,1-3H3,(H,38,39)
InChIKeyGIJWWUQSTBZNPQ-UHFFFAOYSA-N
MW608.68 g/mol
LogP3.25
Rot. Bonds9

About 9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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 18703967) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is 9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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 CID18703967
Molecular FormulaC34H40O10
Molecular Weight608.68 g/mol
Exact Mass608.26
IUPAC Name9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5OC(C(OC(=O)Cc6ccccc6)C5O2)C4O)C13C(=O)O
InChIInChI=1S/C34H40O10/c1-17(2)23-12-20-13-31(15-35)22-10-9-18(3)21(22)14-32(20,33(23,31)30(38)39)16-40-34-28(37)26-25(27(43-34)29(42-26)44-34)41-24(36)11-19-7-5-4-6-8-19/h4-8,12,15,17-18,20-22,25-29,37H,9-11,13-14,16H2,1-3H3,(H,38,39)
InChIKeyGIJWWUQSTBZNPQ-UHFFFAOYSA-N
XLogP3.25
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 53.25
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-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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 18703967) is 9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5OC(C(OC(=O)Cc6ccccc6)C5O2)C4O)C13C(=O)O.
What is the InChIKey of 9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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 GIJWWUQSTBZNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O10/c1-17(2)23-12-20-13-31(15-35)22-10-9-18(3)21(22)14-32(20,33(23,31)30(38)39)16-40-34-28(37)26-25(27(43-34)29(42-26)44-34)41-24(36)11-19-7-5-4-6-8-19/h4-8,12,15,17-18,20-22,25-29,37H,9-11,13-14,16H2,1-3H3,(H,38,39).
What are the key properties of 9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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-(2-phenylacetyl)oxy-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 608.68 g/mol, XLogP of 3.25, 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-(2-phenylacetyl)oxy-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 18703967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).