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

C22H31NaO4 — CID 101014570

IUPACsodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
SMILESCC(CCC[C@@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1)c1ccccc1.[Na+]
InChIInChI=1S/C22H32O4.Na/c1-17(19-9-3-2-4-10-19)7-5-11-20(23)13-12-18-8-6-14-22(26,15-18)16-21(24)25;/h2-4,9-10,12-13,17-18,20,23,26H,5-8,11,14-16H2,1H3,(H,24,25);/q;+1/p-1/b13-12+;/t17?,18-,20-,22+;/m1./s1
InChIKeyNWMPSSNSDUHOCK-SEGUFBODSA-M
MW382.48 g/mol
LogP-0.06
Rot. Bonds9

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

sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate (PubChem CID 101014570) has the molecular formula C22H31NaO4 and a molecular weight of 382.48 g/mol. Its IUPAC name is sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate.

Molecular Properties

Compound Namesodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
PubChem CID101014570
Molecular FormulaC22H31NaO4
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namesodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
SMILESCC(CCC[C@@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1)c1ccccc1.[Na+]
InChIInChI=1S/C22H32O4.Na/c1-17(19-9-3-2-4-10-19)7-5-11-20(23)13-12-18-8-6-14-22(26,15-18)16-21(24)25;/h2-4,9-10,12-13,17-18,20,23,26H,5-8,11,14-16H2,1H3,(H,24,25);/q;+1/p-1/b13-12+;/t17?,18-,20-,22+;/m1./s1
InChIKeyNWMPSSNSDUHOCK-SEGUFBODSA-M
XLogP-0.06
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate?
The IUPAC name of sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate (CID 101014570) is sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate.
What is the SMILES notation for sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate?
The canonical SMILES for sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate is CC(CCC[C@@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate?
The InChIKey is NWMPSSNSDUHOCK-SEGUFBODSA-M. The full InChI is InChI=1S/C22H32O4.Na/c1-17(19-9-3-2-4-10-19)7-5-11-20(23)13-12-18-8-6-14-22(26,15-18)16-21(24)25;/h2-4,9-10,12-13,17-18,20,23,26H,5-8,11,14-16H2,1H3,(H,24,25);/q;+1/p-1/b13-12+;/t17?,18-,20-,22+;/m1./s1.
What are the key properties of sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate?
sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate has a molecular weight of 382.48 g/mol, XLogP of -0.06, 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,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate is sourced from PubChem (CID 101014570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).