sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C31H49NaO6 — CID 134982014

IUPACsodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)[O-])C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.[Na+]
InChIInChI=1S/C31H50O6.Na/c1-2-3-4-12-25(36-30-14-7-9-18-34-30)16-17-26-27-21-23(11-5-6-13-29(32)33)20-24(27)22-28(26)37-31-15-8-10-19-35-31;/h11,16-17,24-28,30-31H,2-10,12-15,18-22H2,1H3,(H,32,33);/q;+1/p-1/b17-16+,23-11-;/t24-,25-,26+,27-,28+,30?,31?;/m0./s1
InChIKeyHQSXIRSWXNDBAX-MHDLCUQLSA-M
MW540.72 g/mol
LogP2.84
Rot. Bonds14

About sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 134982014) has the molecular formula C31H49NaO6 and a molecular weight of 540.72 g/mol. Its IUPAC name is sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Namesodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID134982014
Molecular FormulaC31H49NaO6
Molecular Weight540.72 g/mol
Exact Mass540.34
IUPAC Namesodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)[O-])C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.[Na+]
InChIInChI=1S/C31H50O6.Na/c1-2-3-4-12-25(36-30-14-7-9-18-34-30)16-17-26-27-21-23(11-5-6-13-29(32)33)20-24(27)22-28(26)37-31-15-8-10-19-35-31;/h11,16-17,24-28,30-31H,2-10,12-15,18-22H2,1H3,(H,32,33);/q;+1/p-1/b17-16+,23-11-;/t24-,25-,26+,27-,28+,30?,31?;/m0./s1
InChIKeyHQSXIRSWXNDBAX-MHDLCUQLSA-M
XLogP2.84
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-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-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 134982014) is sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.
What is the SMILES notation for sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)[O-])C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.[Na+].
What is the InChIKey of sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is HQSXIRSWXNDBAX-MHDLCUQLSA-M. The full InChI is InChI=1S/C31H50O6.Na/c1-2-3-4-12-25(36-30-14-7-9-18-34-30)16-17-26-27-21-23(11-5-6-13-29(32)33)20-24(27)22-28(26)37-31-15-8-10-19-35-31;/h11,16-17,24-28,30-31H,2-10,12-15,18-22H2,1H3,(H,32,33);/q;+1/p-1/b17-16+,23-11-;/t24-,25-,26+,27-,28+,30?,31?;/m0./s1.
What are the key properties of sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 540.72 g/mol, XLogP of 2.84, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5Z)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 134982014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).