(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole

C13H20O5 — CID 89350642

IUPAC(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
SMILESC=C1[C@H]2OC(C)(C)OC2O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-7-9(8-6-14-12(2,3)16-8)15-11-10(7)17-13(4,5)18-11/h8-11H,1,6H2,2-5H3/t8?,9-,10+,11?/m0/s1
InChIKeyKMCNUAVQIFXIFH-LIZLNQBYSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds1

About (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole

(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole (PubChem CID 89350642) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
PubChem CID89350642
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
SMILESC=C1[C@H]2OC(C)(C)OC2O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-7-9(8-6-14-12(2,3)16-8)15-11-10(7)17-13(4,5)18-11/h8-11H,1,6H2,2-5H3/t8?,9-,10+,11?/m0/s1
InChIKeyKMCNUAVQIFXIFH-LIZLNQBYSA-N
XLogP1.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole (CID 89350642) is (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole is C=C1[C@H]2OC(C)(C)OC2O[C@@H]1C1COC(C)(C)O1.
What is the InChIKey of (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
The InChIKey is KMCNUAVQIFXIFH-LIZLNQBYSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-9(8-6-14-12(2,3)16-8)15-11-10(7)17-13(4,5)18-11/h8-11H,1,6H2,2-5H3/t8?,9-,10+,11?/m0/s1.
What are the key properties of (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole has a molecular weight of 256.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 89350642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).