(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C12H20O5 — CID 14018066

IUPAC(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=CCOC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-5-6-14-7-8-9-10(11(13-4)15-8)17-12(2,3)16-9/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyKPFDYWBSJVBZSQ-GWOFURMSSA-N
MW244.29 g/mol
LogP1.08
Rot. Bonds5

About (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 14018066) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID14018066
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=CCOC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-5-6-14-7-8-9-10(11(13-4)15-8)17-12(2,3)16-9/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyKPFDYWBSJVBZSQ-GWOFURMSSA-N
XLogP1.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 14018066) is (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is C=CCOC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is KPFDYWBSJVBZSQ-GWOFURMSSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-6-14-7-8-9-10(11(13-4)15-8)17-12(2,3)16-9/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 244.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 14018066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).