sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate

C26H29NaO11 — CID 23681558

IUPACsodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate
SMILESCCCCCCC(O)C1C2=C(CC(C([O-])C3C=CCC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(=O)OC2=O.[Na+]
InChIInChI=1S/C26H29O11.Na/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32;/h6,8,12,15-16,20-22,27,30H,2-5,7,9-11H2,1H3;/q-1;+1
InChIKeyKURIVZDHMLMUTR-UHFFFAOYSA-N
MW540.50 g/mol
LogP-2.93
Rot. Bonds8

About sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate

sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate (PubChem CID 23681558) has the molecular formula C26H29NaO11 and a molecular weight of 540.50 g/mol. Its IUPAC name is sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate.

Molecular Properties

Compound Namesodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate
PubChem CID23681558
Molecular FormulaC26H29NaO11
Molecular Weight540.50 g/mol
Exact Mass540.16
IUPAC Namesodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate
SMILESCCCCCCC(O)C1C2=C(CC(C([O-])C3C=CCC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(=O)OC2=O.[Na+]
InChIInChI=1S/C26H29O11.Na/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32;/h6,8,12,15-16,20-22,27,30H,2-5,7,9-11H2,1H3;/q-1;+1
InChIKeyKURIVZDHMLMUTR-UHFFFAOYSA-N
XLogP-2.93
TPSA176.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate?
The IUPAC name of sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate (CID 23681558) is sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate.
What is the SMILES notation for sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate?
The canonical SMILES for sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate is CCCCCCC(O)C1C2=C(CC(C([O-])C3C=CCC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(=O)OC2=O.[Na+].
What is the InChIKey of sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate?
The InChIKey is KURIVZDHMLMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O11.Na/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32;/h6,8,12,15-16,20-22,27,30H,2-5,7,9-11H2,1H3;/q-1;+1.
What are the key properties of sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate?
sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate has a molecular weight of 540.50 g/mol, XLogP of -2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-hydroxy-3-(1-hydroxyheptyl)-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-10-yl]-(6-oxo-2,5-dihydropyran-2-yl)methanolate is sourced from PubChem (CID 23681558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).