(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol

C14H18O4 — CID 24851317

IUPAC(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol
SMILESC=C[C@@H]1C[C@@H]2[C@@H]3[C@H]1C1(C=C[C@@H]3O[C@H]2O)OCCO1
InChIInChI=1S/C14H18O4/c1-2-8-7-9-11-10(18-13(9)15)3-4-14(12(8)11)16-5-6-17-14/h2-4,8-13,15H,1,5-7H2/t8-,9-,10+,11+,12+,13-/m1/s1
InChIKeyIVXFDMDWQSHUAP-BSKUUZOQSA-N
MW250.29 g/mol
LogP1.07
Rot. Bonds1

About (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol

(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol (PubChem CID 24851317) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol.

Molecular Properties

Compound Name(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol
PubChem CID24851317
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol
SMILESC=C[C@@H]1C[C@@H]2[C@@H]3[C@H]1C1(C=C[C@@H]3O[C@H]2O)OCCO1
InChIInChI=1S/C14H18O4/c1-2-8-7-9-11-10(18-13(9)15)3-4-14(12(8)11)16-5-6-17-14/h2-4,8-13,15H,1,5-7H2/t8-,9-,10+,11+,12+,13-/m1/s1
InChIKeyIVXFDMDWQSHUAP-BSKUUZOQSA-N
XLogP1.07
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 22803371
1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxolan-2-yl)propan-1-ol
CID 23560920
Actinium;1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxolan-2-yl)propan-1-ol
CID 23560921
1-(2-Bicyclo[2.2.1]hept-5-enyl)-4-(1,3-dioxolan-2-yl)butan-1-ol
CID 23560925
1-(2-Bicyclo[2.2.1]hept-5-enyl)-4-(1,3-dioxolan-2-yl)butan-2-ol
CID 23560926
Actinium;1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1,3-dioxolan-2-yl)butan-1-ol
CID 23560927
Actinium;1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1,3-dioxolan-2-yl)butan-2-ol
CID 23560933
(3aS,4R,5S,6aR)-4-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 57058307
(3aR,4R,5R,6aS)-4-[(E)-2-(2-heptyl-1,3-dioxolan-2-yl)ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 59901510
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 59963463
(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70433838
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70526483

Frequently Asked Questions

What is the IUPAC name of (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol?
The IUPAC name of (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol (CID 24851317) is (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol.
What is the SMILES notation for (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol?
The canonical SMILES for (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol is C=C[C@@H]1C[C@@H]2[C@@H]3[C@H]1C1(C=C[C@@H]3O[C@H]2O)OCCO1.
What is the InChIKey of (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol?
The InChIKey is IVXFDMDWQSHUAP-BSKUUZOQSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-8-7-9-11-10(18-13(9)15)3-4-14(12(8)11)16-5-6-17-14/h2-4,8-13,15H,1,5-7H2/t8-,9-,10+,11+,12+,13-/m1/s1.
What are the key properties of (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol?
(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol has a molecular weight of 250.29 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol is sourced from PubChem (CID 24851317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).