(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid

C24H36O3 — CID 70702113

IUPAC(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@@H](C)CCC(=O)O
InChIInChI=1S/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21?,22?,24+/m0/s1
InChIKeyJJEWWCWHZFDCDG-PJPRBXENSA-N
MW372.55 g/mol
LogP5.66
Rot. Bonds5

About (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid

(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid (PubChem CID 70702113) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
PubChem CID70702113
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@@H](C)CCC(=O)O
InChIInChI=1S/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21?,22?,24+/m0/s1
InChIKeyJJEWWCWHZFDCDG-PJPRBXENSA-N
XLogP5.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?
The IUPAC name of (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid (CID 70702113) is (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?
The canonical SMILES for (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid is C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?
The InChIKey is JJEWWCWHZFDCDG-PJPRBXENSA-N. The full InChI is InChI=1S/C24H36O3/c1-16-6-10-20(25)15-19(16)9-8-18-5-4-14-24(3)21(11-12-22(18)24)17(2)7-13-23(26)27/h8-9,17,20-22,25H,1,4-7,10-15H2,2-3H3,(H,26,27)/b18-8+,19-9-/t17-,20+,21?,22?,24+/m0/s1.
What are the key properties of (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?
(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid has a molecular weight of 372.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid is sourced from PubChem (CID 70702113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).