3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid

C24H30O5 — CID 6438670

IUPAC3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid
SMILESCCCCCCC(O)C#CC1C(O)CC2O/C(=C/c3cccc(C(=O)O)c3)CC21
InChIInChI=1S/C24H30O5/c1-2-3-4-5-9-18(25)10-11-20-21-14-19(29-23(21)15-22(20)26)13-16-7-6-8-17(12-16)24(27)28/h6-8,12-13,18,20-23,25-26H,2-5,9,14-15H2,1H3,(H,27,28)/b19-13+
InChIKeySHLMYINSZJENNN-CPNJWEJPSA-N
MW398.50 g/mol
LogP3.85
Rot. Bonds7

About 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid

3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid (PubChem CID 6438670) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid
PubChem CID6438670
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid
SMILESCCCCCCC(O)C#CC1C(O)CC2O/C(=C/c3cccc(C(=O)O)c3)CC21
InChIInChI=1S/C24H30O5/c1-2-3-4-5-9-18(25)10-11-20-21-14-19(29-23(21)15-22(20)26)13-16-7-6-8-17(12-16)24(27)28/h6-8,12-13,18,20-23,25-26H,2-5,9,14-15H2,1H3,(H,27,28)/b19-13+
InChIKeySHLMYINSZJENNN-CPNJWEJPSA-N
XLogP3.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid (CID 6438670) is 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid is CCCCCCC(O)C#CC1C(O)CC2O/C(=C/c3cccc(C(=O)O)c3)CC21.
What is the InChIKey of 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid?
The InChIKey is SHLMYINSZJENNN-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H30O5/c1-2-3-4-5-9-18(25)10-11-20-21-14-19(29-23(21)15-22(20)26)13-16-7-6-8-17(12-16)24(27)28/h6-8,12-13,18,20-23,25-26H,2-5,9,14-15H2,1H3,(H,27,28)/b19-13+.
What are the key properties of 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid?
3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid has a molecular weight of 398.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 6438670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).