sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate

C21H29NaO4 — CID 23682552

IUPACsodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate
SMILESO=C([O-])C[C@]1(O)CCC[C@H](/C=C/C(O)CCCCc2ccccc2)C1.[Na+]
InChIInChI=1S/C21H30O4.Na/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;/h1-3,7-8,12-13,18-19,22,25H,4-6,9-11,14-16H2,(H,23,24);/q;+1/p-1/b13-12+;/t18-,19?,21+;/m1./s1
InChIKeyMJGHSHZZATUGPV-AQALUVCDSA-M
MW368.45 g/mol
LogP-0.62
Rot. Bonds9

About sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate

sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate (PubChem CID 23682552) has the molecular formula C21H29NaO4 and a molecular weight of 368.45 g/mol. Its IUPAC name is sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate.

Molecular Properties

Compound Namesodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate
PubChem CID23682552
Molecular FormulaC21H29NaO4
Molecular Weight368.45 g/mol
Exact Mass368.20
IUPAC Namesodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate
SMILESO=C([O-])C[C@]1(O)CCC[C@H](/C=C/C(O)CCCCc2ccccc2)C1.[Na+]
InChIInChI=1S/C21H30O4.Na/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;/h1-3,7-8,12-13,18-19,22,25H,4-6,9-11,14-16H2,(H,23,24);/q;+1/p-1/b13-12+;/t18-,19?,21+;/m1./s1
InChIKeyMJGHSHZZATUGPV-AQALUVCDSA-M
XLogP-0.62
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate?
The IUPAC name of sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate (CID 23682552) is sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate.
What is the SMILES notation for sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate?
The canonical SMILES for sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate is O=C([O-])C[C@]1(O)CCC[C@H](/C=C/C(O)CCCCc2ccccc2)C1.[Na+].
What is the InChIKey of sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate?
The InChIKey is MJGHSHZZATUGPV-AQALUVCDSA-M. The full InChI is InChI=1S/C21H30O4.Na/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;/h1-3,7-8,12-13,18-19,22,25H,4-6,9-11,14-16H2,(H,23,24);/q;+1/p-1/b13-12+;/t18-,19?,21+;/m1./s1.
What are the key properties of sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate?
sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate has a molecular weight of 368.45 g/mol, XLogP of -0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]acetate is sourced from PubChem (CID 23682552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).