(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde

C11H16O4 — CID 88780528

IUPAC(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESO=CC1C(O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C11H16O4/c12-6-9-8-5-11(14-1-2-15-11)4-7(8)3-10(9)13/h6-10,13H,1-5H2/t7-,8+,9?,10?/m0/s1
InChIKeyCCQAREGPOXVRDQ-AFWXGSBKSA-N
MW212.24 g/mol
LogP0.34
Rot. Bonds1

About (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde

(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 88780528) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID88780528
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESO=CC1C(O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C11H16O4/c12-6-9-8-5-11(14-1-2-15-11)4-7(8)3-10(9)13/h6-10,13H,1-5H2/t7-,8+,9?,10?/m0/s1
InChIKeyCCQAREGPOXVRDQ-AFWXGSBKSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The IUPAC name of (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (CID 88780528) is (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is O=CC1C(O)C[C@H]2CC3(C[C@@H]12)OCCO3.
What is the InChIKey of (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The InChIKey is CCQAREGPOXVRDQ-AFWXGSBKSA-N. The full InChI is InChI=1S/C11H16O4/c12-6-9-8-5-11(14-1-2-15-11)4-7(8)3-10(9)13/h6-10,13H,1-5H2/t7-,8+,9?,10?/m0/s1.
What are the key properties of (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde has a molecular weight of 212.24 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 88780528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).