(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde

C15H24O4 — CID 164889781

IUPAC(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde
SMILESC[C@@H]1C[C@@]2(CCO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C15H24O4/c1-11-9-14(5-6-16)3-4-15(18-7-8-19-15)12(14)13(11,2)10-17/h10-12,16H,3-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyVTQMFOCAHQZZFK-RQJABVFESA-N
MW268.35 g/mol
LogP1.75
Rot. Bonds3

About (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde

(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde (PubChem CID 164889781) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde
PubChem CID164889781
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde
SMILESC[C@@H]1C[C@@]2(CCO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C15H24O4/c1-11-9-14(5-6-16)3-4-15(18-7-8-19-15)12(14)13(11,2)10-17/h10-12,16H,3-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyVTQMFOCAHQZZFK-RQJABVFESA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.75
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'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde (CID 164889781) is (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde is C[C@@H]1C[C@@]2(CCO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O.
What is the InChIKey of (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
The InChIKey is VTQMFOCAHQZZFK-RQJABVFESA-N. The full InChI is InChI=1S/C15H24O4/c1-11-9-14(5-6-16)3-4-15(18-7-8-19-15)12(14)13(11,2)10-17/h10-12,16H,3-9H2,1-2H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
(1'R,2'R,3'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde has a molecular weight of 268.35 g/mol, XLogP of 1.75, 3 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'aR,6'aR)-3'a-(2-hydroxyethyl)-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 164889781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).