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

C25H36O5 — CID 10982617

IUPAC(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
SMILESC/C(=C\C[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/C25H36O5/c1-14-5-7-18-19(24(29)30)8-9-21-17(11-12-25(21,4)13-20(14)18)16(3)22(26)10-6-15(2)23(27)28/h6,8,11,14,16,18,20-22,26H,5,7,9-10,12-13H2,1-4H3,(H,27,28)(H,29,30)/b15-6+,19-8+/t14-,16-,18-,20-,21-,22+,25+/m1/s1
InChIKeyIHZCQHAUROKVEX-NKJOOACJSA-N
MW416.56 g/mol
LogP4.82
Rot. Bonds6

About (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid (PubChem CID 10982617) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
PubChem CID10982617
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
SMILESC/C(=C\C[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/C25H36O5/c1-14-5-7-18-19(24(29)30)8-9-21-17(11-12-25(21,4)13-20(14)18)16(3)22(26)10-6-15(2)23(27)28/h6,8,11,14,16,18,20-22,26H,5,7,9-10,12-13H2,1-4H3,(H,27,28)(H,29,30)/b15-6+,19-8+/t14-,16-,18-,20-,21-,22+,25+/m1/s1
InChIKeyIHZCQHAUROKVEX-NKJOOACJSA-N
XLogP4.82
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid (CID 10982617) is (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid is C/C(=C\C[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,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The InChIKey is IHZCQHAUROKVEX-NKJOOACJSA-N. The full InChI is InChI=1S/C25H36O5/c1-14-5-7-18-19(24(29)30)8-9-21-17(11-12-25(21,4)13-20(14)18)16(3)22(26)10-6-15(2)23(27)28/h6,8,11,14,16,18,20-22,26H,5,7,9-10,12-13H2,1-4H3,(H,27,28)(H,29,30)/b15-6+,19-8+/t14-,16-,18-,20-,21-,22+,25+/m1/s1.
What are the key properties of (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-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,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7S,8E,11S)-12-[(E,2R,3S)-6-carboxy-3-hydroxyhept-5-en-2-yl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid is sourced from PubChem (CID 10982617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).