2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde

C10H14O4 — CID 89126197

IUPAC2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde
SMILESCC1(C)OC2C=COC(CC=O)[C@@H]2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-8-4-6-12-7(3-5-11)9(8)14-10/h4-9H,3H2,1-2H3/t7?,8?,9-/m0/s1
InChIKeyWGJLHJIHRJKGBO-HACHORDNSA-N
MW198.22 g/mol
LogP1.01
Rot. Bonds2

About 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde

2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde (PubChem CID 89126197) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde
PubChem CID89126197
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde
SMILESCC1(C)OC2C=COC(CC=O)[C@@H]2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-8-4-6-12-7(3-5-11)9(8)14-10/h4-9H,3H2,1-2H3/t7?,8?,9-/m0/s1
InChIKeyWGJLHJIHRJKGBO-HACHORDNSA-N
XLogP1.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde?
The IUPAC name of 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde (CID 89126197) is 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde is CC1(C)OC2C=COC(CC=O)[C@@H]2O1.
What is the InChIKey of 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde?
The InChIKey is WGJLHJIHRJKGBO-HACHORDNSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)13-8-4-6-12-7(3-5-11)9(8)14-10/h4-9H,3H2,1-2H3/t7?,8?,9-/m0/s1.
What are the key properties of 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde?
2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde has a molecular weight of 198.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetaldehyde is sourced from PubChem (CID 89126197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).