2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid

C27H38O4 — CID 22862287

IUPAC2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
SMILESCCCC(C)C[C@H](O)/C=C/[C@H]1[C@H]2CC(CCCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H38O4/c1-3-7-18(2)14-22(28)12-13-24-25-16-19(15-21(25)17-26(24)29)8-6-10-20-9-4-5-11-23(20)27(30)31/h4-5,9,11-13,15,18,21-22,24-26,28-29H,3,6-8,10,14,16-17H2,1-2H3,(H,30,31)/b13-12+/t18?,21-,22+,24-,25-,26+/m0/s1
InChIKeyHSAVSTNCFSLVBY-GKIKLBCDSA-N
MW426.60 g/mol
LogP5.39
Rot. Bonds11

About 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid

2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid (PubChem CID 22862287) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
PubChem CID22862287
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
SMILESCCCC(C)C[C@H](O)/C=C/[C@H]1[C@H]2CC(CCCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H38O4/c1-3-7-18(2)14-22(28)12-13-24-25-16-19(15-21(25)17-26(24)29)8-6-10-20-9-4-5-11-23(20)27(30)31/h4-5,9,11-13,15,18,21-22,24-26,28-29H,3,6-8,10,14,16-17H2,1-2H3,(H,30,31)/b13-12+/t18?,21-,22+,24-,25-,26+/m0/s1
InChIKeyHSAVSTNCFSLVBY-GKIKLBCDSA-N
XLogP5.39
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid with MolForge

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Related Compounds

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7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
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4-(((1'S,2'S)-1'-HYdroxy-1',3'-dihydro-1H,2'H-[2,2'-biinden]-2'-yl)methyl)benzoic acid
CID 60155023
4-(((1R,2R)-1-hydroxy-2,3-dihydro-1H,1'H-[2,2'-biinden]-2-yl)methyl)benzoic acid
CID 60155116
4-[[(1R,2S)-1-hydroxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
CID 60155117
4-[[(1S,2R)-1-hydroxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?
The IUPAC name of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid (CID 22862287) is 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?
The canonical SMILES for 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid is CCCC(C)C[C@H](O)/C=C/[C@H]1[C@H]2CC(CCCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?
The InChIKey is HSAVSTNCFSLVBY-GKIKLBCDSA-N. The full InChI is InChI=1S/C27H38O4/c1-3-7-18(2)14-22(28)12-13-24-25-16-19(15-21(25)17-26(24)29)8-6-10-20-9-4-5-11-23(20)27(30)31/h4-5,9,11-13,15,18,21-22,24-26,28-29H,3,6-8,10,14,16-17H2,1-2H3,(H,30,31)/b13-12+/t18?,21-,22+,24-,25-,26+/m0/s1.
What are the key properties of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid has a molecular weight of 426.60 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid is sourced from PubChem (CID 22862287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).