(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde

C13H18O3 — CID 58661764

IUPAC(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde
SMILESO=CC1=C[C@@]2(CCCC3(C2)OCCO3)CC1
InChIInChI=1S/C13H18O3/c14-9-11-2-5-12(8-11)3-1-4-13(10-12)15-6-7-16-13/h8-9H,1-7,10H2/t12-/m1/s1
InChIKeyHPEMJYKVFAJXOF-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds1

About (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde

(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde (PubChem CID 58661764) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde.

Molecular Properties

Compound Name(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde
PubChem CID58661764
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde
SMILESO=CC1=C[C@@]2(CCCC3(C2)OCCO3)CC1
InChIInChI=1S/C13H18O3/c14-9-11-2-5-12(8-11)3-1-4-13(10-12)15-6-7-16-13/h8-9H,1-7,10H2/t12-/m1/s1
InChIKeyHPEMJYKVFAJXOF-GFCCVEGCSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde?
The IUPAC name of (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde (CID 58661764) is (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde.
What is the SMILES notation for (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde?
The canonical SMILES for (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde is O=CC1=C[C@@]2(CCCC3(C2)OCCO3)CC1.
What is the InChIKey of (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde?
The InChIKey is HPEMJYKVFAJXOF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c14-9-11-2-5-12(8-11)3-1-4-13(10-12)15-6-7-16-13/h8-9H,1-7,10H2/t12-/m1/s1.
What are the key properties of (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde?
(5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,11-dioxadispiro[4.1.47.35]tetradec-3-ene-3-carbaldehyde is sourced from PubChem (CID 58661764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).