(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

C8H12O4 — CID 10910018

IUPAC(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2O[C@H](C=O)C[C@H]2O1
InChIInChI=1S/C8H12O4/c1-8(2)11-6-3-5(4-9)10-7(6)12-8/h4-7H,3H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyMPPSMMAXIOYJFL-RRKCRQDMSA-N
MW172.18 g/mol
LogP0.45
Rot. Bonds1

About (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 10910018) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID10910018
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2O[C@H](C=O)C[C@H]2O1
InChIInChI=1S/C8H12O4/c1-8(2)11-6-3-5(4-9)10-7(6)12-8/h4-7H,3H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyMPPSMMAXIOYJFL-RRKCRQDMSA-N
XLogP0.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.45
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 (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 10910018) is (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is CC1(C)O[C@H]2O[C@H](C=O)C[C@H]2O1.
What is the InChIKey of (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is MPPSMMAXIOYJFL-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)11-6-3-5(4-9)10-7(6)12-8/h4-7H,3H2,1-2H3/t5-,6+,7+/m0/s1.
What are the key properties of (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 10910018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).