5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid

C27H44O4 — CID 54544112

IUPAC5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid
SMILESCCCC1CC(C)C(C(CCC=C2C[C@@H]3C[C@@H](O)[C@H](C=CCO)[C@H]3C2)C(=O)O)C(C)C1
InChIInChI=1S/C27H44O4/c1-4-7-19-12-17(2)26(18(3)13-19)23(27(30)31)9-5-8-20-14-21-16-25(29)22(10-6-11-28)24(21)15-20/h6,8,10,17-19,21-26,28-29H,4-5,7,9,11-16H2,1-3H3,(H,30,31)/t17?,18?,19?,21-,22-,23?,24+,25-,26?/m1/s1
InChIKeyZFIKQJPCELMZJG-OMJPEGNASA-N
MW432.65 g/mol
LogP5.45
Rot. Bonds9

About 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid

5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid (PubChem CID 54544112) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid
PubChem CID54544112
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid
SMILESCCCC1CC(C)C(C(CCC=C2C[C@@H]3C[C@@H](O)[C@H](C=CCO)[C@H]3C2)C(=O)O)C(C)C1
InChIInChI=1S/C27H44O4/c1-4-7-19-12-17(2)26(18(3)13-19)23(27(30)31)9-5-8-20-14-21-16-25(29)22(10-6-11-28)24(21)15-20/h6,8,10,17-19,21-26,28-29H,4-5,7,9,11-16H2,1-3H3,(H,30,31)/t17?,18?,19?,21-,22-,23?,24+,25-,26?/m1/s1
InChIKeyZFIKQJPCELMZJG-OMJPEGNASA-N
XLogP5.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid?
The IUPAC name of 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid (CID 54544112) is 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid.
What is the SMILES notation for 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid?
The canonical SMILES for 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid is CCCC1CC(C)C(C(CCC=C2C[C@@H]3C[C@@H](O)[C@H](C=CCO)[C@H]3C2)C(=O)O)C(C)C1.
What is the InChIKey of 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid?
The InChIKey is ZFIKQJPCELMZJG-OMJPEGNASA-N. The full InChI is InChI=1S/C27H44O4/c1-4-7-19-12-17(2)26(18(3)13-19)23(27(30)31)9-5-8-20-14-21-16-25(29)22(10-6-11-28)24(21)15-20/h6,8,10,17-19,21-26,28-29H,4-5,7,9,11-16H2,1-3H3,(H,30,31)/t17?,18?,19?,21-,22-,23?,24+,25-,26?/m1/s1.
What are the key properties of 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid?
5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid has a molecular weight of 432.65 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid is sourced from PubChem (CID 54544112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).