(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one

C7H10O5 — CID 102034932

IUPAC(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one
SMILESO=C1C[C@]2(CO1)OC[C@@H](O)[C@@H]2O
InChIInChI=1S/C7H10O5/c8-4-2-12-7(6(4)10)1-5(9)11-3-7/h4,6,8,10H,1-3H2/t4-,6+,7-/m1/s1
InChIKeyBFPQEXXJOTZPCG-PRMYIZFSSA-N
MW174.15 g/mol
LogP-1.58
Rot. Bonds

About (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one

(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one (PubChem CID 102034932) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one
PubChem CID102034932
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one
SMILESO=C1C[C@]2(CO1)OC[C@@H](O)[C@@H]2O
InChIInChI=1S/C7H10O5/c8-4-2-12-7(6(4)10)1-5(9)11-3-7/h4,6,8,10H,1-3H2/t4-,6+,7-/m1/s1
InChIKeyBFPQEXXJOTZPCG-PRMYIZFSSA-N
XLogP-1.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one (CID 102034932) is (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one is O=C1C[C@]2(CO1)OC[C@@H](O)[C@@H]2O.
What is the InChIKey of (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
The InChIKey is BFPQEXXJOTZPCG-PRMYIZFSSA-N. The full InChI is InChI=1S/C7H10O5/c8-4-2-12-7(6(4)10)1-5(9)11-3-7/h4,6,8,10H,1-3H2/t4-,6+,7-/m1/s1.
What are the key properties of (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one has a molecular weight of 174.15 g/mol, XLogP of -1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 102034932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).