(3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C12H18O5 — CID 10879299

IUPAC(3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CCC[C@]1(O)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O5/c1-4-5-6-12(14)8(7-13)15-10-9(12)16-11(2,3)17-10/h4,7-10,14H,1,5-6H2,2-3H3/t8-,9+,10-,12+/m1/s1
InChIKeyZNMXLKSMWFSYFH-KLBPJQLPSA-N
MW242.27 g/mol
LogP0.76
Rot. Bonds4

About (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 10879299) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID10879299
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CCC[C@]1(O)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O5/c1-4-5-6-12(14)8(7-13)15-10-9(12)16-11(2,3)17-10/h4,7-10,14H,1,5-6H2,2-3H3/t8-,9+,10-,12+/m1/s1
InChIKeyZNMXLKSMWFSYFH-KLBPJQLPSA-N
XLogP0.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 10879299) is (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is C=CCC[C@]1(O)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is ZNMXLKSMWFSYFH-KLBPJQLPSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-6-12(14)8(7-13)15-10-9(12)16-11(2,3)17-10/h4,7-10,14H,1,5-6H2,2-3H3/t8-,9+,10-,12+/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-6-but-3-enyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 10879299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).