5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine

C20H26O5 — CID 162624700

IUPAC5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine
SMILESC[C@@H]1O[C@H](/C=C/c2cccc3c2COC(C)(C)O3)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H26O5/c1-12-17-18(25-20(4,5)24-17)16(22-12)10-9-13-7-6-8-15-14(13)11-21-19(2,3)23-15/h6-10,12,16-18H,11H2,1-5H3/b10-9+/t12-,16+,17-,18+/m0/s1
InChIKeyASZHVJJUYASEPA-RHFODVILSA-N
MW346.42 g/mol
LogP3.65
Rot. Bonds2

About 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine

5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine (PubChem CID 162624700) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine.

Molecular Properties

Compound Name5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine
PubChem CID162624700
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine
SMILESC[C@@H]1O[C@H](/C=C/c2cccc3c2COC(C)(C)O3)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H26O5/c1-12-17-18(25-20(4,5)24-17)16(22-12)10-9-13-7-6-8-15-14(13)11-21-19(2,3)23-15/h6-10,12,16-18H,11H2,1-5H3/b10-9+/t12-,16+,17-,18+/m0/s1
InChIKeyASZHVJJUYASEPA-RHFODVILSA-N
XLogP3.65
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine with MolForge

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Related Compounds

[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]phenyl]methanol
CID 102453994
[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-6-methoxyphenyl]methanol
CID 10925247
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
5-bromo-2,2-dimethyl-4H-1,3-benzodioxin-6-ol
CID 45378288
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
CID 46185586
methyl (E)-3-[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-2-enoate
CID 171557372
(4R,5S,6R)-2,2,4,5-tetramethyl-6-[(E)-2-phenylethenyl]-1,3-dioxane
CID 11673198
N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine
CID 163542578
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine?
The IUPAC name of 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine (CID 162624700) is 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine.
What is the SMILES notation for 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine?
The canonical SMILES for 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine is C[C@@H]1O[C@H](/C=C/c2cccc3c2COC(C)(C)O3)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine?
The InChIKey is ASZHVJJUYASEPA-RHFODVILSA-N. The full InChI is InChI=1S/C20H26O5/c1-12-17-18(25-20(4,5)24-17)16(22-12)10-9-13-7-6-8-15-14(13)11-21-19(2,3)23-15/h6-10,12,16-18H,11H2,1-5H3/b10-9+/t12-,16+,17-,18+/m0/s1.
What are the key properties of 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine?
5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine has a molecular weight of 346.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine is sourced from PubChem (CID 162624700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).