3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid

C21H30O4 — CID 89451408

IUPAC3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid
SMILESCC[C@H](C)C/C=C/[C@H]1[C@H](O)CC[C@@H]1c1cccc(CCC(=O)O)c1O
InChIInChI=1S/C21H30O4/c1-3-14(2)6-4-8-17-16(11-12-19(17)22)18-9-5-7-15(21(18)25)10-13-20(23)24/h4-5,7-9,14,16-17,19,22,25H,3,6,10-13H2,1-2H3,(H,23,24)/b8-4+/t14-,16-,17+,19+/m0/s1
InChIKeyVXWWCHWGBPHQRN-HYVXYOBMSA-N
MW346.47 g/mol
LogP4.26
Rot. Bonds8

About 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid

3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid (PubChem CID 89451408) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid
PubChem CID89451408
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid
SMILESCC[C@H](C)C/C=C/[C@H]1[C@H](O)CC[C@@H]1c1cccc(CCC(=O)O)c1O
InChIInChI=1S/C21H30O4/c1-3-14(2)6-4-8-17-16(11-12-19(17)22)18-9-5-7-15(21(18)25)10-13-20(23)24/h4-5,7-9,14,16-17,19,22,25H,3,6,10-13H2,1-2H3,(H,23,24)/b8-4+/t14-,16-,17+,19+/m0/s1
InChIKeyVXWWCHWGBPHQRN-HYVXYOBMSA-N
XLogP4.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.26
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 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid (CID 89451408) is 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid is CC[C@H](C)C/C=C/[C@H]1[C@H](O)CC[C@@H]1c1cccc(CCC(=O)O)c1O.
What is the InChIKey of 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid?
The InChIKey is VXWWCHWGBPHQRN-HYVXYOBMSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-14(2)6-4-8-17-16(11-12-19(17)22)18-9-5-7-15(21(18)25)10-13-20(23)24/h4-5,7-9,14,16-17,19,22,25H,3,6,10-13H2,1-2H3,(H,23,24)/b8-4+/t14-,16-,17+,19+/m0/s1.
What are the key properties of 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid?
3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid has a molecular weight of 346.47 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[(1S,2R,3R)-3-hydroxy-2-[(E,4S)-4-methylhex-1-enyl]cyclopentyl]phenyl]propanoic acid is sourced from PubChem (CID 89451408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).