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

C12H20O5 — CID 88954385

IUPAC(3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCCCCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C12H20O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h7-11H,4-6H2,1-3H3/t8-,9?,10?,11-/m1/s1
InChIKeyYVUZWKSZIGYXDO-AGVGLQIMSA-N
MW244.29 g/mol
LogP1.25
Rot. Bonds5

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

(3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 88954385) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID88954385
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCCCCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C12H20O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h7-11H,4-6H2,1-3H3/t8-,9?,10?,11-/m1/s1
InChIKeyYVUZWKSZIGYXDO-AGVGLQIMSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 88954385) is (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is CCCCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C=O.
What is the InChIKey of (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is YVUZWKSZIGYXDO-AGVGLQIMSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h7-11H,4-6H2,1-3H3/t8-,9?,10?,11-/m1/s1.
What are the key properties of (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 88954385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).