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

C13H20O5 — CID 11680433

IUPAC(3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC/C=C\C[C@@]1(OC)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-5-6-7-13(15-4)9(8-14)16-11-10(13)17-12(2,3)18-11/h5-6,8-11H,7H2,1-4H3/b6-5-/t9-,10+,11-,13-/m1/s1
InChIKeySIZRNAYIIVMWLC-YSHWXOCMSA-N
MW256.30 g/mol
LogP1.41
Rot. Bonds4

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

(3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 11680433) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID11680433
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC/C=C\C[C@@]1(OC)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-5-6-7-13(15-4)9(8-14)16-11-10(13)17-12(2,3)18-11/h5-6,8-11H,7H2,1-4H3/b6-5-/t9-,10+,11-,13-/m1/s1
InChIKeySIZRNAYIIVMWLC-YSHWXOCMSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
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,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 11680433) is (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is C/C=C\C[C@@]1(OC)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is SIZRNAYIIVMWLC-YSHWXOCMSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-6-7-13(15-4)9(8-14)16-11-10(13)17-12(2,3)18-11/h5-6,8-11H,7H2,1-4H3/b6-5-/t9-,10+,11-,13-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 11680433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).