(3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C10H14BNO5 — CID 166027642

IUPAC(3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILES[H]/N=B/O[C@]1(C=C)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H14BNO5/c1-4-10(17-11-12)6(5-13)14-8-7(10)15-9(2,3)16-8/h4-8,12H,1H2,2-3H3/t6-,7+,8-,10-/m1/s1
InChIKeyCKYVVBRFOANABU-IBCQBUCCSA-N
MW239.04 g/mol
LogP0.38
Rot. Bonds4

About (3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 166027642) has the molecular formula C10H14BNO5 and a molecular weight of 239.04 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-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-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID166027642
Molecular FormulaC10H14BNO5
Molecular Weight239.04 g/mol
Exact Mass239.10
IUPAC Name(3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILES[H]/N=B/O[C@]1(C=C)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H14BNO5/c1-4-10(17-11-12)6(5-13)14-8-7(10)15-9(2,3)16-8/h4-8,12H,1H2,2-3H3/t6-,7+,8-,10-/m1/s1
InChIKeyCKYVVBRFOANABU-IBCQBUCCSA-N
XLogP0.38
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-ethenyl-6-iminoboranyloxy-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-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 166027642) is (3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-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-ethenyl-6-iminoboranyloxy-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-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is [H]/N=B/O[C@]1(C=C)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is CKYVVBRFOANABU-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H14BNO5/c1-4-10(17-11-12)6(5-13)14-8-7(10)15-9(2,3)16-8/h4-8,12H,1H2,2-3H3/t6-,7+,8-,10-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 239.04 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-6-ethenyl-6-iminoboranyloxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 166027642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).