(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde

C10H12O5 — CID 11805998

IUPAC(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde
SMILESO=CC(=O)[C@@H]1CC2(C[C@@H]1C=O)OCCO2
InChIInChI=1S/C10H12O5/c11-5-7-3-10(14-1-2-15-10)4-8(7)9(13)6-12/h5-8H,1-4H2/t7-,8-/m1/s1
InChIKeyDXVBJGOMYJJHCD-HTQZYQBOSA-N
MW212.20 g/mol
LogP-0.28
Rot. Bonds3

About (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde

(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde (PubChem CID 11805998) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde.

Molecular Properties

Compound Name(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde
PubChem CID11805998
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde
SMILESO=CC(=O)[C@@H]1CC2(C[C@@H]1C=O)OCCO2
InChIInChI=1S/C10H12O5/c11-5-7-3-10(14-1-2-15-10)4-8(7)9(13)6-12/h5-8H,1-4H2/t7-,8-/m1/s1
InChIKeyDXVBJGOMYJJHCD-HTQZYQBOSA-N
XLogP-0.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde?
The IUPAC name of (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde (CID 11805998) is (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde.
What is the SMILES notation for (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde?
The canonical SMILES for (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde is O=CC(=O)[C@@H]1CC2(C[C@@H]1C=O)OCCO2.
What is the InChIKey of (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde?
The InChIKey is DXVBJGOMYJJHCD-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H12O5/c11-5-7-3-10(14-1-2-15-10)4-8(7)9(13)6-12/h5-8H,1-4H2/t7-,8-/m1/s1.
What are the key properties of (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde?
(7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde has a molecular weight of 212.20 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8-oxaldehydoyl-1,4-dioxaspiro[4.4]nonane-7-carbaldehyde is sourced from PubChem (CID 11805998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).