sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

C36H61NaO11 — CID 23715162

IUPACsodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
SMILESCOC(C(C)C(=O)[O-])C(C)C1OC2(CCC(C3CCC(C)(C4OC(C5(O)OC(C)(C(C)O)CC5C)CC4C)O3)O2)C(C)C(OC)C1C.[Na+]
InChIInChI=1S/C36H62O11.Na/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39;/h18-31,37,40H,12-17H2,1-11H3,(H,38,39);/q;+1/p-1
InChIKeyUDOHHZKVYJCKFR-UHFFFAOYSA-M
MW692.86 g/mol
LogP0.20
Rot. Bonds10

About sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate (PubChem CID 23715162) has the molecular formula C36H61NaO11 and a molecular weight of 692.86 g/mol. Its IUPAC name is sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate.

Molecular Properties

Compound Namesodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
PubChem CID23715162
Molecular FormulaC36H61NaO11
Molecular Weight692.86 g/mol
Exact Mass692.41
IUPAC Namesodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
SMILESCOC(C(C)C(=O)[O-])C(C)C1OC2(CCC(C3CCC(C)(C4OC(C5(O)OC(C)(C(C)O)CC5C)CC4C)O3)O2)C(C)C(OC)C1C.[Na+]
InChIInChI=1S/C36H62O11.Na/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39;/h18-31,37,40H,12-17H2,1-11H3,(H,38,39);/q;+1/p-1
InChIKeyUDOHHZKVYJCKFR-UHFFFAOYSA-M
XLogP0.20
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate?
The IUPAC name of sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate (CID 23715162) is sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate.
What is the SMILES notation for sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate?
The canonical SMILES for sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate is COC(C(C)C(=O)[O-])C(C)C1OC2(CCC(C3CCC(C)(C4OC(C5(O)OC(C)(C(C)O)CC5C)CC4C)O3)O2)C(C)C(OC)C1C.[Na+].
What is the InChIKey of sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate?
The InChIKey is UDOHHZKVYJCKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H62O11.Na/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39;/h18-31,37,40H,12-17H2,1-11H3,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate?
sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate has a molecular weight of 692.86 g/mol, XLogP of 0.20, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate is sourced from PubChem (CID 23715162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).