(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde

C9H14O3 — CID 14759092

IUPAC(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2CC(C=O)C[C@H]2O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-3-6(5-10)4-8(7)12-9/h5-8H,3-4H2,1-2H3/t6?,7-,8+
InChIKeyHXFXGLDYDRZKAC-IEESLHIDSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde

(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde (PubChem CID 14759092) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde
PubChem CID14759092
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2CC(C=O)C[C@H]2O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-3-6(5-10)4-8(7)12-9/h5-8H,3-4H2,1-2H3/t6?,7-,8+
InChIKeyHXFXGLDYDRZKAC-IEESLHIDSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde (CID 14759092) is (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde is CC1(C)O[C@H]2CC(C=O)C[C@H]2O1.
What is the InChIKey of (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde?
The InChIKey is HXFXGLDYDRZKAC-IEESLHIDSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)11-7-3-6(5-10)4-8(7)12-9/h5-8H,3-4H2,1-2H3/t6?,7-,8+.
What are the key properties of (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde?
(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 14759092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).