(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C24H36O6 — CID 57196184

IUPAC(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCOCCOCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]23C(=O)O
InChIInChI=1S/C24H36O6/c1-15(2)20-9-17-10-22(12-25)19-6-5-16(3)18(19)11-23(17,24(20,22)21(26)27)13-30-14-29-8-7-28-4/h9,12,15-19H,5-8,10-11,13-14H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,22+,23+,24+/m0/s1
InChIKeyKYLBVMPIELPUSQ-PXKXPBRQSA-N
MW420.55 g/mol
LogP3.55
Rot. Bonds10

About (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 57196184) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID57196184
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCOCCOCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]23C(=O)O
InChIInChI=1S/C24H36O6/c1-15(2)20-9-17-10-22(12-25)19-6-5-16(3)18(19)11-23(17,24(20,22)21(26)27)13-30-14-29-8-7-28-4/h9,12,15-19H,5-8,10-11,13-14H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,22+,23+,24+/m0/s1
InChIKeyKYLBVMPIELPUSQ-PXKXPBRQSA-N
XLogP3.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-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 (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 57196184) is (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-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 (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is COCCOCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]23C(=O)O.
What is the InChIKey of (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is KYLBVMPIELPUSQ-PXKXPBRQSA-N. The full InChI is InChI=1S/C24H36O6/c1-15(2)20-9-17-10-22(12-25)19-6-5-16(3)18(19)11-23(17,24(20,22)21(26)27)13-30-14-29-8-7-28-4/h9,12,15-19H,5-8,10-11,13-14H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,22+,23+,24+/m0/s1.
What are the key properties of (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 57196184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).