2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid

C21H32O4 — CID 101014588

IUPAC2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@]1(O)CCC[C@@H](CC[C@H](O)CCCCc2ccccc2)C1
InChIInChI=1S/C21H32O4/c22-19(11-5-4-9-17-7-2-1-3-8-17)13-12-18-10-6-14-21(25,15-18)16-20(23)24/h1-3,7-8,18-19,22,25H,4-6,9-16H2,(H,23,24)/t18-,19+,21-/m0/s1
InChIKeyWTVVKTQFEBUYJK-ZVDOUQERSA-N
MW348.48 g/mol
LogP3.94
Rot. Bonds10

About 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid

2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid (PubChem CID 101014588) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid
PubChem CID101014588
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid
SMILESO=C(O)C[C@]1(O)CCC[C@@H](CC[C@H](O)CCCCc2ccccc2)C1
InChIInChI=1S/C21H32O4/c22-19(11-5-4-9-17-7-2-1-3-8-17)13-12-18-10-6-14-21(25,15-18)16-20(23)24/h1-3,7-8,18-19,22,25H,4-6,9-16H2,(H,23,24)/t18-,19+,21-/m0/s1
InChIKeyWTVVKTQFEBUYJK-ZVDOUQERSA-N
XLogP3.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid (CID 101014588) is 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid is O=C(O)C[C@]1(O)CCC[C@@H](CC[C@H](O)CCCCc2ccccc2)C1.
What is the InChIKey of 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid?
The InChIKey is WTVVKTQFEBUYJK-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H32O4/c22-19(11-5-4-9-17-7-2-1-3-8-17)13-12-18-10-6-14-21(25,15-18)16-20(23)24/h1-3,7-8,18-19,22,25H,4-6,9-16H2,(H,23,24)/t18-,19+,21-/m0/s1.
What are the key properties of 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid?
2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid has a molecular weight of 348.48 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-1-hydroxy-3-[(3R)-3-hydroxy-7-phenylheptyl]cyclohexyl]acetic acid is sourced from PubChem (CID 101014588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).