2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid

C10H16O5 — CID 71524174

IUPAC2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid
SMILESC[C@H]1CC[C@]2(C[C@@H](O)[C@@H](CC(=O)O)O2)O1
InChIInChI=1S/C10H16O5/c1-6-2-3-10(14-6)5-7(11)8(15-10)4-9(12)13/h6-8,11H,2-5H2,1H3,(H,12,13)/t6-,7+,8+,10-/m0/s1
InChIKeyTZUFEMKJENBYIQ-WHQQTDPMSA-N
MW216.23 g/mol
LogP0.51
Rot. Bonds2

About 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid

2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid (PubChem CID 71524174) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid
PubChem CID71524174
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid
SMILESC[C@H]1CC[C@]2(C[C@@H](O)[C@@H](CC(=O)O)O2)O1
InChIInChI=1S/C10H16O5/c1-6-2-3-10(14-6)5-7(11)8(15-10)4-9(12)13/h6-8,11H,2-5H2,1H3,(H,12,13)/t6-,7+,8+,10-/m0/s1
InChIKeyTZUFEMKJENBYIQ-WHQQTDPMSA-N
XLogP0.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid (CID 71524174) is 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid is C[C@H]1CC[C@]2(C[C@@H](O)[C@@H](CC(=O)O)O2)O1.
What is the InChIKey of 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid?
The InChIKey is TZUFEMKJENBYIQ-WHQQTDPMSA-N. The full InChI is InChI=1S/C10H16O5/c1-6-2-3-10(14-6)5-7(11)8(15-10)4-9(12)13/h6-8,11H,2-5H2,1H3,(H,12,13)/t6-,7+,8+,10-/m0/s1.
What are the key properties of 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid?
2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid has a molecular weight of 216.23 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5S,7S)-3-hydroxy-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]acetic acid is sourced from PubChem (CID 71524174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).