(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C13H20O5 — CID 146018209

IUPAC(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO/C=C/C=C/C1O[C@H](OC)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O5/c1-13(2)17-10-9(7-5-6-8-14-3)16-12(15-4)11(10)18-13/h5-12H,1-4H3/b7-5+,8-6+/t9?,10-,11-,12-/m0/s1
InChIKeyLKMJGOVJVXUEJR-DJVKWBROSA-N
MW256.30 g/mol
LogP1.59
Rot. Bonds4

About (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 146018209) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID146018209
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO/C=C/C=C/C1O[C@H](OC)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O5/c1-13(2)17-10-9(7-5-6-8-14-3)16-12(15-4)11(10)18-13/h5-12H,1-4H3/b7-5+,8-6+/t9?,10-,11-,12-/m0/s1
InChIKeyLKMJGOVJVXUEJR-DJVKWBROSA-N
XLogP1.59
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 146018209) is (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CO/C=C/C=C/C1O[C@H](OC)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is LKMJGOVJVXUEJR-DJVKWBROSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-10-9(7-5-6-8-14-3)16-12(15-4)11(10)18-13/h5-12H,1-4H3/b7-5+,8-6+/t9?,10-,11-,12-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 256.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 146018209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).