(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C27H44O4 — CID 67932687

IUPAC(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCCCCCCCCCCC(O)C#C[C@H]1[C@@H]2C(C)/C(=C/CCCC(=O)O)[C@@H]2CC[C@@H]1O
InChIInChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-13-21(28)16-17-24-25(29)19-18-23-22(20(2)27(23)24)14-11-12-15-26(30)31/h14,20-21,23-25,27-29H,3-13,15,18-19H2,1-2H3,(H,30,31)/b22-14-/t20?,21?,23-,24+,25-,27+/m0/s1
InChIKeyMLKOWAPEHVRKEV-OFKBKPJXSA-N
MW432.65 g/mol
LogP5.72
Rot. Bonds13

About (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 67932687) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID67932687
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCCCCCCCCCCC(O)C#C[C@H]1[C@@H]2C(C)/C(=C/CCCC(=O)O)[C@@H]2CC[C@@H]1O
InChIInChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-13-21(28)16-17-24-25(29)19-18-23-22(20(2)27(23)24)14-11-12-15-26(30)31/h14,20-21,23-25,27-29H,3-13,15,18-19H2,1-2H3,(H,30,31)/b22-14-/t20?,21?,23-,24+,25-,27+/m0/s1
InChIKeyMLKOWAPEHVRKEV-OFKBKPJXSA-N
XLogP5.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid with MolForge

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Related Compounds

(4Z)-4-[(1R,2R,3S,6R)-3-hydroxy-2-[(5R)-3-hydroxy-5-methylnon-1-ynyl]-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932783
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932778
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 15942844
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
CID 56625387
(1S,2S,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxynon-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 56639095
(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932679
4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57230115
4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 67932687) is (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is CCCCCCCCCCC(O)C#C[C@H]1[C@@H]2C(C)/C(=C/CCCC(=O)O)[C@@H]2CC[C@@H]1O.
What is the InChIKey of (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is MLKOWAPEHVRKEV-OFKBKPJXSA-N. The full InChI is InChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-13-21(28)16-17-24-25(29)19-18-23-22(20(2)27(23)24)14-11-12-15-26(30)31/h14,20-21,23-25,27-29H,3-13,15,18-19H2,1-2H3,(H,30,31)/b22-14-/t20?,21?,23-,24+,25-,27+/m0/s1.
What are the key properties of (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 432.65 g/mol, XLogP of 5.72, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 67932687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).