(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

C26H39FO4 — CID 101209585

IUPAC(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
SMILESCCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O
InChIInChI=1S/C26H39FO4/c1-5-6-7-8-9-31-15-25-13-19-17(4)22(27)11-21(19)24(14-28)12-18(25)10-20(16(2)3)26(24,25)23(29)30/h10,14,16-19,21-22H,5-9,11-13,15H2,1-4H3,(H,29,30)/t17-,18-,19+,21+,22+,24-,25-,26-/m0/s1
InChIKeyKNQOBWUXXIJEBX-JROUWLBMSA-N
MW434.59 g/mol
LogP5.46
Rot. Bonds10

About (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

(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 (PubChem CID 101209585) has the molecular formula C26H39FO4 and a molecular weight of 434.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101209585
Molecular FormulaC26H39FO4
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name(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
SMILESCCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O
InChIInChI=1S/C26H39FO4/c1-5-6-7-8-9-31-15-25-13-19-17(4)22(27)11-21(19)24(14-28)12-18(25)10-20(16(2)3)26(24,25)23(29)30/h10,14,16-19,21-22H,5-9,11-13,15H2,1-4H3,(H,29,30)/t17-,18-,19+,21+,22+,24-,25-,26-/m0/s1
InChIKeyKNQOBWUXXIJEBX-JROUWLBMSA-N
XLogP5.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.46
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 (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 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
(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,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
(1S,5S,6S,9S,11R)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yl-6-propoxytetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15966591
(1S,5S,6S,9S,11R)-9-formyl-6-methoxy-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15966735
(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
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
(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
(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
CID 18703941
CID 18703941
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O.
What is the InChIKey of (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?
The InChIKey is KNQOBWUXXIJEBX-JROUWLBMSA-N. The full InChI is InChI=1S/C26H39FO4/c1-5-6-7-8-9-31-15-25-13-19-17(4)22(27)11-21(19)24(14-28)12-18(25)10-20(16(2)3)26(24,25)23(29)30/h10,14,16-19,21-22H,5-9,11-13,15H2,1-4H3,(H,29,30)/t17-,18-,19+,21+,22+,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101209585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).