4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

C25H40O4 — CID 57230115

IUPAC4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCCCCC(O)C#C[C@@H]1[C@@H](O)CC[C@@]2(C)C(=CCCC(=O)O)C(CC)[C@@H]12
InChIInChI=1S/C25H40O4/c1-4-6-7-8-9-11-18(26)14-15-20-22(27)16-17-25(3)21(12-10-13-23(28)29)19(5-2)24(20)25/h12,18-20,22,24,26-27H,4-11,13,16-17H2,1-3H3,(H,28,29)/t18?,19?,20-,22+,24+,25+/m1/s1
InChIKeyRUMVSBNXIOUIGO-MMFKAVEGSA-N
MW404.59 g/mol
LogP4.94
Rot. Bonds10

About 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 57230115) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID57230115
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCCCCC(O)C#C[C@@H]1[C@@H](O)CC[C@@]2(C)C(=CCCC(=O)O)C(CC)[C@@H]12
InChIInChI=1S/C25H40O4/c1-4-6-7-8-9-11-18(26)14-15-20-22(27)16-17-25(3)21(12-10-13-23(28)29)19(5-2)24(20)25/h12,18-20,22,24,26-27H,4-11,13,16-17H2,1-3H3,(H,28,29)/t18?,19?,20-,22+,24+,25+/m1/s1
InChIKeyRUMVSBNXIOUIGO-MMFKAVEGSA-N
XLogP4.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.94
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 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Related Compounds

(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929713
4-[(1R,2S,3R,6R)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57110430
4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929553
(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
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
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
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-6-propan-2-yl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57042402
(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
(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
(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 18642792

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 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) is 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is CCCCCCCC(O)C#C[C@@H]1[C@@H](O)CC[C@@]2(C)C(=CCCC(=O)O)C(CC)[C@@H]12.
What is the InChIKey of 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is RUMVSBNXIOUIGO-MMFKAVEGSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-6-7-8-9-11-18(26)14-15-20-22(27)16-17-25(3)21(12-10-13-23(28)29)19(5-2)24(20)25/h12,18-20,22,24,26-27H,4-11,13,16-17H2,1-3H3,(H,28,29)/t18?,19?,20-,22+,24+,25+/m1/s1.
What are the key properties of 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 404.59 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 57230115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).