(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

C30H48O4 — CID 57289620

IUPAC(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
SMILESCCCCCCCCCCOC[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/C30H48O4/c1-5-6-7-8-9-10-11-12-15-34-20-29-18-24-22(4)13-14-25(24)28(19-31)17-23(29)16-26(21(2)3)30(28,29)27(32)33/h16,19,21-25H,5-15,17-18,20H2,1-4H3,(H,32,33)/t22-,23+,24-,25-,28+,29+,30+/m0/s1
InChIKeyGFJRJHLMIRSRCF-VGFQTSTPSA-N
MW472.71 g/mol
LogP7.07
Rot. Bonds14

About (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

(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 (PubChem CID 57289620) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57289620
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(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
SMILESCCCCCCCCCCOC[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/C30H48O4/c1-5-6-7-8-9-10-11-12-15-34-20-29-18-24-22(4)13-14-25(24)28(19-31)17-23(29)16-26(21(2)3)30(28,29)27(32)33/h16,19,21-25H,5-15,17-18,20H2,1-4H3,(H,32,33)/t22-,23+,24-,25-,28+,29+,30+/m0/s1
InChIKeyGFJRJHLMIRSRCF-VGFQTSTPSA-N
XLogP7.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.07
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)-2-(decoxymethyl)-9-formyl-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)-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
(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)-2-(decoxymethyl)-9-formyl-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)-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCOC[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)-2-(decoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is GFJRJHLMIRSRCF-VGFQTSTPSA-N. The full InChI is InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-15-34-20-29-18-24-22(4)13-14-25(24)28(19-31)17-23(29)16-26(21(2)3)30(28,29)27(32)33/h16,19,21-25H,5-15,17-18,20H2,1-4H3,(H,32,33)/t22-,23+,24-,25-,28+,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.71 g/mol, XLogP of 7.07, 14 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)-2-(decoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 57289620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).