(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid

C25H36O6 — CID 6476047

IUPAC(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
SMILESC/C(=C\[C@H](O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O
InChIInChI=1S/C25H36O6/c1-13-5-6-17-18(24(30)31)7-8-20-16(9-10-25(20,4)12-19(13)17)15(3)22(27)21(26)11-14(2)23(28)29/h7,9,11,13,15,17,19-22,26-27H,5-6,8,10,12H2,1-4H3,(H,28,29)(H,30,31)/b14-11+,18-7+/t13-,15-,17-,19-,20-,21+,22-,25+/m1/s1
InChIKeyXHFDLHDZJBWKEA-MHHINBIQSA-N
MW432.56 g/mol
LogP3.79
Rot. Bonds6

About (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid

(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid (PubChem CID 6476047) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
PubChem CID6476047
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
SMILESC/C(=C\[C@H](O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O
InChIInChI=1S/C25H36O6/c1-13-5-6-17-18(24(30)31)7-8-20-16(9-10-25(20,4)12-19(13)17)15(3)22(27)21(26)11-14(2)23(28)29/h7,9,11,13,15,17,19-22,26-27H,5-6,8,10,12H2,1-4H3,(H,28,29)(H,30,31)/b14-11+,18-7+/t13-,15-,17-,19-,20-,21+,22-,25+/m1/s1
InChIKeyXHFDLHDZJBWKEA-MHHINBIQSA-N
XLogP3.79
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The IUPAC name of (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid (CID 6476047) is (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid.
What is the SMILES notation for (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The canonical SMILES for (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid is C/C(=C\[C@H](O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O.
What is the InChIKey of (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The InChIKey is XHFDLHDZJBWKEA-MHHINBIQSA-N. The full InChI is InChI=1S/C25H36O6/c1-13-5-6-17-18(24(30)31)7-8-20-16(9-10-25(20,4)12-19(13)17)15(3)22(27)21(26)11-14(2)23(28)29/h7,9,11,13,15,17,19-22,26-27H,5-6,8,10,12H2,1-4H3,(H,28,29)(H,30,31)/b14-11+,18-7+/t13-,15-,17-,19-,20-,21+,22-,25+/m1/s1.
What are the key properties of (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid has a molecular weight of 432.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3R,4S)-6-carboxy-3,4-dihydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid is sourced from PubChem (CID 6476047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).