sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate

C20H29NaO6 — CID 73346869

IUPACsodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC2O/C(=C\CCCC(=O)[O-])C(=O)[C@@H]21.[Na+]
InChIInChI=1S/C20H30O6.Na/c1-2-3-4-7-13(21)10-11-14-15(22)12-17-19(14)20(25)16(26-17)8-5-6-9-18(23)24;/h8,10-11,13-15,17,19,21-22H,2-7,9,12H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,16-8-;/t13-,14-,15+,17?,19+;/m0./s1
InChIKeyYYCIBTCQCMPCMU-HXOGNVGWSA-M
MW388.44 g/mol
LogP-1.74
Rot. Bonds10

About sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate

sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 73346869) has the molecular formula C20H29NaO6 and a molecular weight of 388.44 g/mol. Its IUPAC name is sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namesodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID73346869
Molecular FormulaC20H29NaO6
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Namesodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC2O/C(=C\CCCC(=O)[O-])C(=O)[C@@H]21.[Na+]
InChIInChI=1S/C20H30O6.Na/c1-2-3-4-7-13(21)10-11-14-15(22)12-17-19(14)20(25)16(26-17)8-5-6-9-18(23)24;/h8,10-11,13-15,17,19,21-22H,2-7,9,12H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,16-8-;/t13-,14-,15+,17?,19+;/m0./s1
InChIKeyYYCIBTCQCMPCMU-HXOGNVGWSA-M
XLogP-1.74
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate (CID 73346869) is sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC2O/C(=C\CCCC(=O)[O-])C(=O)[C@@H]21.[Na+].
What is the InChIKey of sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is YYCIBTCQCMPCMU-HXOGNVGWSA-M. The full InChI is InChI=1S/C20H30O6.Na/c1-2-3-4-7-13(21)10-11-14-15(22)12-17-19(14)20(25)16(26-17)8-5-6-9-18(23)24;/h8,10-11,13-15,17,19,21-22H,2-7,9,12H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,16-8-;/t13-,14-,15+,17?,19+;/m0./s1.
What are the key properties of sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 388.44 g/mol, XLogP of -1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 73346869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).