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

C11H16O4 — CID 12783071

IUPAC(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESO=C[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)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-SGIHWFKDSA-N
MW212.24 g/mol
LogP0.34
Rot. Bonds1

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

(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 12783071) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1'R,2'R,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(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID12783071
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESO=C[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)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-SGIHWFKDSA-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 (1'R,2'R,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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Related Compounds

4-[(3aR,6aR)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
CID 90682019
(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one
CID 90682020
1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-fluorooctan-1-one
CID 56634178
(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 13304985
4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
CID 162412944
(3aR,5R,6R,6aR)-3a-(2-(3aR,5R,6R,6aR)-3a-(2-hydroxyethyl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolane]-6-carbaldehyde
CID 164889781
(3aR,5R,6R,6aR)-3a-((S)-1-hydroxypropan-2-yl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolane]-6-carbaldehyde
CID 164889818
(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one
CID 53355433
methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 13038020
(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 13187489
(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 13245530
(1S,5R,6R,7S)-3,3-ethylenedioxy-7-hydroxy-6-ethoxycarbonylbicyclo [3.3.0]octane
CID 14061415

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,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 (1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (CID 12783071) is (1'R,2'R,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 (1'R,2'R,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 (1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is O=C[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCCO3.
What is the InChIKey of (1'R,2'R,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-SGIHWFKDSA-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 (1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
(1'R,2'R,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 (1'R,2'R,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 12783071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).