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

C27H42O4 — CID 57280775

IUPAC(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCCCCOC[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/C27H42O4/c1-5-6-7-8-9-12-31-17-26-15-21-19(4)10-11-22(21)25(16-28)14-20(26)13-23(18(2)3)27(25,26)24(29)30/h13,16,18-22H,5-12,14-15,17H2,1-4H3,(H,29,30)/t19-,20+,21-,22-,25+,26+,27+/m0/s1
InChIKeyOBTKWYMDDLEBMJ-XXKCSYQSSA-N
MW430.63 g/mol
LogP5.90
Rot. Bonds11

About (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-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-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 57280775) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-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-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID57280775
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCCCCOC[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/C27H42O4/c1-5-6-7-8-9-12-31-17-26-15-21-19(4)10-11-22(21)25(16-28)14-20(26)13-23(18(2)3)27(25,26)24(29)30/h13,16,18-22H,5-12,14-15,17H2,1-4H3,(H,29,30)/t19-,20+,21-,22-,25+,26+,27+/m0/s1
InChIKeyOBTKWYMDDLEBMJ-XXKCSYQSSA-N
XLogP5.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-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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Related Compounds

(1S,2R,4S,5S,8S,9R,11S)-2-(decoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57289620
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-2-(2-methylpropoxymethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15458238
(1R,2S,4S,5S,6R,8R,9S,11R)-6-fluoro-9-formyl-2-(hexoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 101209585
(1R,2S,4R,5R,8R,9S,11R)-2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57231835
2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 23286172
2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 10180111
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 22082715
(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 90861165
(1S,5S,6R,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15966680
CID 18703941
CID 18703941
9-formyl-2-[[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-propoxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 56636479
(1R,2S,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 101155086

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-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-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 57280775) is (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-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-(heptoxymethyl)-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-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCCCCCOC[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-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is OBTKWYMDDLEBMJ-XXKCSYQSSA-N. The full InChI is InChI=1S/C27H42O4/c1-5-6-7-8-9-12-31-17-26-15-21-19(4)10-11-22(21)25(16-28)14-20(26)13-23(18(2)3)27(25,26)24(29)30/h13,16,18-22H,5-12,14-15,17H2,1-4H3,(H,29,30)/t19-,20+,21-,22-,25+,26+,27+/m0/s1.
What are the key properties of (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-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-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 430.63 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 57280775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).