(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C26H29FO5 — CID 162624691

IUPAC(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](/C(F)=C/c1ccc(-c3ccccc3)cc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H29FO5/c1-25(2)28-15-20(30-25)22-24-23(31-26(3,4)32-24)21(29-22)19(27)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-14,20-24H,15H2,1-4H3/b19-14-/t20-,21-,22-,23-,24+/m1/s1
InChIKeyBUEABUHFZUCXPP-SUMISAGVSA-N
MW440.51 g/mol
LogP5.10
Rot. Bonds4

About (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 162624691) has the molecular formula C26H29FO5 and a molecular weight of 440.51 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID162624691
Molecular FormulaC26H29FO5
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](/C(F)=C/c1ccc(-c3ccccc3)cc1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H29FO5/c1-25(2)28-15-20(30-25)22-24-23(31-26(3,4)32-24)21(29-22)19(27)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-14,20-24H,15H2,1-4H3/b19-14-/t20-,21-,22-,23-,24+/m1/s1
InChIKeyBUEABUHFZUCXPP-SUMISAGVSA-N
XLogP5.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Related Compounds

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(3aS,4R,6R,6aR)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-6-((E)-4-fluorostyryl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole
CID 162624675
(3aS,4R,6R,6aR)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-((E)-4-(trifluoromethyl)styryl)tetrahydrofuro[3,4-d][1,3]dioxole
CID 162624677
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CID 10499397
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CID 10689204
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CID 21595950
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Znbsqfujydjwlm-uhfffaoysa-
CID 44631660

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 162624691) is (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CC1(C)O[C@@H]2[C@H](O1)[C@@H](/C(F)=C/c1ccc(-c3ccccc3)cc1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is BUEABUHFZUCXPP-SUMISAGVSA-N. The full InChI is InChI=1S/C26H29FO5/c1-25(2)28-15-20(30-25)22-24-23(31-26(3,4)32-24)21(29-22)19(27)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-14,20-24H,15H2,1-4H3/b19-14-/t20-,21-,22-,23-,24+/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 440.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(Z)-1-fluoro-2-(4-phenylphenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 162624691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).