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

C13H14O3 — CID 146554515

IUPAC(3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
SMILESO=CC1CC[C@H]2OC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C13H14O3/c14-8-10-6-7-11-12(10)16-13(15-11)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10?,11-,12+,13?/m1/s1
InChIKeyOFKJUONLXZTDFF-QBHFIFKDSA-N
MW218.25 g/mol
LogP2.08
Rot. Bonds2

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

(3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde (PubChem CID 146554515) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
PubChem CID146554515
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
SMILESO=CC1CC[C@H]2OC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C13H14O3/c14-8-10-6-7-11-12(10)16-13(15-11)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10?,11-,12+,13?/m1/s1
InChIKeyOFKJUONLXZTDFF-QBHFIFKDSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.08
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-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde (CID 146554515) is (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde is O=CC1CC[C@H]2OC(c3ccccc3)O[C@@H]12.
What is the InChIKey of (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
The InChIKey is OFKJUONLXZTDFF-QBHFIFKDSA-N. The full InChI is InChI=1S/C13H14O3/c14-8-10-6-7-11-12(10)16-13(15-11)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10?,11-,12+,13?/m1/s1.
What are the key properties of (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
(3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 146554515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).