(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

C14H19F3O6 — CID 10688496

IUPAC(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](C(F)(F)F)C(=O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H19F3O6/c1-12(2)19-5-6(21-12)8-10-9(22-13(3,4)23-10)7(11(18)20-8)14(15,16)17/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10+/m1/s1
InChIKeyYYBWSJZBKNCVBD-ZOZBQHSOSA-N
MW340.29 g/mol
LogP1.76
Rot. Bonds1

About (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 10688496) has the molecular formula C14H19F3O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID10688496
Molecular FormulaC14H19F3O6
Molecular Weight340.29 g/mol
Exact Mass340.11
IUPAC Name(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](C(F)(F)F)C(=O)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H19F3O6/c1-12(2)19-5-6(21-12)8-10-9(22-13(3,4)23-10)7(11(18)20-8)14(15,16)17/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10+/m1/s1
InChIKeyYYBWSJZBKNCVBD-ZOZBQHSOSA-N
XLogP1.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Related Compounds

(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
(3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 134882901
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
(3aR,4R,7R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10688495
[(1R,2R,3S,4S,5R,8R,9S,10S,11R,12R,14S)-9-acetyloxy-5-ethyl-14-fluoro-2,4,8,10,12,14-hexamethyl-7-oxo-6,15,16-trioxatricyclo[9.3.1.11,12]hexadecan-3-yl] acetate
CID 177505820
Spiro(3,7,9-trioxabicyclo[4.3.0]nonane)-5,2'-oxirane, 8,8-dimethyl-2
CID 540795
4-(1,2-Dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580573
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580574
(4R,4aR,7R,7aS)-4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617741
2,2,7-Trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716398
methyl 2-[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]acetate
CID 129184903
(4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 130244719

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 10688496) is (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@H](C(F)(F)F)C(=O)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is YYBWSJZBKNCVBD-ZOZBQHSOSA-N. The full InChI is InChI=1S/C14H19F3O6/c1-12(2)19-5-6(21-12)8-10-9(22-13(3,4)23-10)7(11(18)20-8)14(15,16)17/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 340.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 10688496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).