(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C13H18F2O5 — CID 14481144

IUPAC(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(=C(F)F)[C@H]2O1
InChIInChI=1S/C13H18F2O5/c1-12(2)16-5-6(18-12)7-8-9(10(17-7)11(14)15)20-13(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1
InChIKeyFRQJYVXDSLPGII-HXFLIBJXSA-N
MW292.28 g/mol
LogP2.16
Rot. Bonds1

About (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 14481144) has the molecular formula C13H18F2O5 and a molecular weight of 292.28 g/mol. Its IUPAC name is (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID14481144
Molecular FormulaC13H18F2O5
Molecular Weight292.28 g/mol
Exact Mass292.11
IUPAC Name(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(=C(F)F)[C@H]2O1
InChIInChI=1S/C13H18F2O5/c1-12(2)16-5-6(18-12)7-8-9(10(17-7)11(14)15)20-13(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1
InChIKeyFRQJYVXDSLPGII-HXFLIBJXSA-N
XLogP2.16
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Related Compounds

(4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-methylidene-1,3-dioxolane
CID 15638067
(6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 134830772
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 134882971
(3aS,6aS)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 134932733
(3aR,6S,6aR)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 14481145
(3aR,5S,6aR)-6-(difluoromethylidene)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 101217216
(3aR,6R,6aR)-4-(difluoromethylidene)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 101701031
2,2,2',2'-Tetramethyl-6'-methylidenespiro[1,3-dioxolane-4,4'-3a,6a-dihydrofuro[3,4-d][1,3]dioxole]
CID 139663576
(3aS,6R,6aS)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 10947324
(3aR,6S,6aR)-4-(dichloromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 11045587
(3aR,6S,6aR)-4-(dibromomethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 11373327
(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 11953563

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 14481144) is (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(=C(F)F)[C@H]2O1.
What is the InChIKey of (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is FRQJYVXDSLPGII-HXFLIBJXSA-N. The full InChI is InChI=1S/C13H18F2O5/c1-12(2)16-5-6(18-12)7-8-9(10(17-7)11(14)15)20-13(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 292.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 14481144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).