2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid

C17H26O8 — CID 142514574

IUPAC2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
SMILESC[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4COO[C@@H]4C[C@@H]3O2)O[C@@H](CC(=O)O)[C@H]1O
InChIInChI=1S/C17H26O8/c1-8-5-17(23-11(15(8)20)4-14(18)19)6-9(2)16-12(24-17)3-10-13(22-16)7-21-25-10/h8-13,15-16,20H,3-7H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,12-,13+,15-,16-,17+/m0/s1
InChIKeyFLJQYNXYXHVYKX-ZZXFKBADSA-N
MW358.39 g/mol
LogP0.86
Rot. Bonds2

About 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid

2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid (PubChem CID 142514574) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
PubChem CID142514574
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid
SMILESC[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4COO[C@@H]4C[C@@H]3O2)O[C@@H](CC(=O)O)[C@H]1O
InChIInChI=1S/C17H26O8/c1-8-5-17(23-11(15(8)20)4-14(18)19)6-9(2)16-12(24-17)3-10-13(22-16)7-21-25-10/h8-13,15-16,20H,3-7H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,12-,13+,15-,16-,17+/m0/s1
InChIKeyFLJQYNXYXHVYKX-ZZXFKBADSA-N
XLogP0.86
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The IUPAC name of 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid (CID 142514574) is 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid is C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@H]4COO[C@@H]4C[C@@H]3O2)O[C@@H](CC(=O)O)[C@H]1O.
What is the InChIKey of 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
The InChIKey is FLJQYNXYXHVYKX-ZZXFKBADSA-N. The full InChI is InChI=1S/C17H26O8/c1-8-5-17(23-11(15(8)20)4-14(18)19)6-9(2)16-12(24-17)3-10-13(22-16)7-21-25-10/h8-13,15-16,20H,3-7H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,12-,13+,15-,16-,17+/m0/s1.
What are the key properties of 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid?
2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid has a molecular weight of 358.39 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2'S,3R,3'S,4'S,7R,9S,11R,13S)-3'-hydroxy-4',13-dimethylspiro[2,5,6,10-tetraoxatricyclo[7.4.0.03,7]tridecane-11,6'-oxane]-2'-yl]acetic acid is sourced from PubChem (CID 142514574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).