(3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid

C6H8O6 — CID 171116100

IUPAC(3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](O)[C@@]2(CO2)[C@H]1O
InChIInChI=1S/C6H8O6/c7-3-2(4(8)9)12-5(10)6(3)1-11-6/h2-3,5,7,10H,1H2,(H,8,9)/t2-,3+,5+,6-/m1/s1
InChIKeyZSDWWELRJJXFSD-NPLBHXCJSA-N
MW176.12 g/mol
LogP-2.08
Rot. Bonds1

About (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid

(3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid (PubChem CID 171116100) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid
PubChem CID171116100
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H](O)[C@@]2(CO2)[C@H]1O
InChIInChI=1S/C6H8O6/c7-3-2(4(8)9)12-5(10)6(3)1-11-6/h2-3,5,7,10H,1H2,(H,8,9)/t2-,3+,5+,6-/m1/s1
InChIKeyZSDWWELRJJXFSD-NPLBHXCJSA-N
XLogP-2.08
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid?
The IUPAC name of (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid (CID 171116100) is (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid.
What is the SMILES notation for (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid?
The canonical SMILES for (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid is O=C(O)[C@@H]1O[C@H](O)[C@@]2(CO2)[C@H]1O.
What is the InChIKey of (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid?
The InChIKey is ZSDWWELRJJXFSD-NPLBHXCJSA-N. The full InChI is InChI=1S/C6H8O6/c7-3-2(4(8)9)12-5(10)6(3)1-11-6/h2-3,5,7,10H,1H2,(H,8,9)/t2-,3+,5+,6-/m1/s1.
What are the key properties of (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid?
(3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid has a molecular weight of 176.12 g/mol, XLogP of -2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S)-4,7-dihydroxy-1,6-dioxaspiro[2.4]heptane-5-carboxylic acid is sourced from PubChem (CID 171116100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).