(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

C23H36O4 — CID 67932783

IUPAC(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
SMILESCCCC[C@@H](C)CC(O)C#C[C@H]1[C@@H]2C(C)/C(=C/CCC(=O)O)[C@@H]2CC[C@@H]1O
InChIInChI=1S/C23H36O4/c1-4-5-7-15(2)14-17(24)10-11-20-21(25)13-12-19-18(16(3)23(19)20)8-6-9-22(26)27/h8,15-17,19-21,23-25H,4-7,9,12-14H2,1-3H3,(H,26,27)/b18-8-/t15-,16?,17?,19+,20-,21+,23-/m1/s1
InChIKeyPMKSMXCFCPRCPF-BWEKBOGESA-N
MW376.54 g/mol
LogP4.01
Rot. Bonds8

About (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

(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 (PubChem CID 67932783) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67932783
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(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
SMILESCCCC[C@@H](C)CC(O)C#C[C@H]1[C@@H]2C(C)/C(=C/CCC(=O)O)[C@@H]2CC[C@@H]1O
InChIInChI=1S/C23H36O4/c1-4-5-7-15(2)14-17(24)10-11-20-21(25)13-12-19-18(16(3)23(19)20)8-6-9-22(26)27/h8,15-17,19-21,23-25H,4-7,9,12-14H2,1-3H3,(H,26,27)/b18-8-/t15-,16?,17?,19+,20-,21+,23-/m1/s1
InChIKeyPMKSMXCFCPRCPF-BWEKBOGESA-N
XLogP4.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
CID 56627132
(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
(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,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
CID 56625387
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
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 18608548
(1S,2S,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxynon-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 56639095
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@H](C)CC(O)C#C[C@H]1[C@@H]2C(C)/C(=C/CCC(=O)O)[C@@H]2CC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is PMKSMXCFCPRCPF-BWEKBOGESA-N. The full InChI is InChI=1S/C23H36O4/c1-4-5-7-15(2)14-17(24)10-11-20-21(25)13-12-19-18(16(3)23(19)20)8-6-9-22(26)27/h8,15-17,19-21,23-25H,4-7,9,12-14H2,1-3H3,(H,26,27)/b18-8-/t15-,16?,17?,19+,20-,21+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67932783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).