(3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole

C13H22O5 — CID 135036884

IUPAC(3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
SMILESC=C1[C@H](COC(C)(C)OC)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H22O5/c1-8-9(7-15-12(2,3)14-6)16-11-10(8)17-13(4,5)18-11/h9-11H,1,7H2,2-6H3/t9-,10+,11+/m0/s1
InChIKeyOZWJESBABMPPSY-HBNTYKKESA-N
MW258.31 g/mol
LogP1.82
Rot. Bonds4

About (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole (PubChem CID 135036884) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
PubChem CID135036884
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
SMILESC=C1[C@H](COC(C)(C)OC)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H22O5/c1-8-9(7-15-12(2,3)14-6)16-11-10(8)17-13(4,5)18-11/h9-11H,1,7H2,2-6H3/t9-,10+,11+/m0/s1
InChIKeyOZWJESBABMPPSY-HBNTYKKESA-N
XLogP1.82
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole (CID 135036884) is (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole is C=C1[C@H](COC(C)(C)OC)O[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
The InChIKey is OZWJESBABMPPSY-HBNTYKKESA-N. The full InChI is InChI=1S/C13H22O5/c1-8-9(7-15-12(2,3)14-6)16-11-10(8)17-13(4,5)18-11/h9-11H,1,7H2,2-6H3/t9-,10+,11+/m0/s1.
What are the key properties of (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole has a molecular weight of 258.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-5-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 135036884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).