sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate

About sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate

sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate (PubChem CID 59946030) has the molecular formula C26H29NaO6 and a molecular weight of 460.50 g/mol. Its IUPAC name is sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate.

Molecular Properties

Compound Name	sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
PubChem CID	59946030
Molecular Formula	C26H29NaO6
Molecular Weight	460.50 g/mol
Exact Mass	460.19
IUPAC Name	sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
SMILES	CC(C)(Oc1ccccc1)C(O)/C=C/[C@H]1C(O)CC2Oc3c(CCC(=O)[O-])cccc3C21.[Na+]
InChI	InChI=1S/C26H30O6.Na/c1-26(2,32-17-8-4-3-5-9-17)22(28)13-12-18-20(27)15-21-24(18)19-10-6-7-16(25(19)31-21)11-14-23(29)30;/h3-10,12-13,18,20-22,24,27-28H,11,14-15H2,1-2H3,(H,29,30);/q;+1/p-1/b13-12+;/t18-,20?,21?,22?,24?;/m0./s1
InChIKey	UGMCUCGITKNJAH-MOYWGNRGSA-M
XLogP	-0.63
TPSA	99.05 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?

The IUPAC name of sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate (CID 59946030) is sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate.

What is the SMILES notation for sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?

The canonical SMILES for sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate is CC(C)(Oc1ccccc1)C(O)/C=C/[C@H]1C(O)CC2Oc3c(CCC(=O)[O-])cccc3C21.[Na+].

What is the InChIKey of sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?

The InChIKey is UGMCUCGITKNJAH-MOYWGNRGSA-M. The full InChI is InChI=1S/C26H30O6.Na/c1-26(2,32-17-8-4-3-5-9-17)22(28)13-12-18-20(27)15-21-24(18)19-10-6-7-16(25(19)31-21)11-14-23(29)30;/h3-10,12-13,18,20-22,24,27-28H,11,14-15H2,1-2H3,(H,29,30);/q;+1/p-1/b13-12+;/t18-,20?,21?,22?,24?;/m0./s1.

What are the key properties of sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?

sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate has a molecular weight of 460.50 g/mol, XLogP of -0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(1R)-2-hydroxy-1-[(E)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate is sourced from PubChem (CID 59946030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).