(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one

C17H24O7 — CID 10593686

IUPAC(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])([2H])[C@@]2(OC1=O)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24O7/c1-9-6-11(18)22-17(7-9)12(10-8-19-15(2,3)21-10)20-14-13(17)23-16(4,5)24-14/h6,10,12-14H,7-8H2,1-5H3/t10-,12+,13-,14+,17+/m0/s1/i1D3,6D,7D2
InChIKeySDGYVQRMYPDODB-WDXOUZOXSA-N
MW346.41 g/mol
LogP1.65
Rot. Bonds2

About (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one

(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one (PubChem CID 10593686) has the molecular formula C17H24O7 and a molecular weight of 346.41 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one
PubChem CID10593686
Molecular FormulaC17H24O7
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])([2H])[C@@]2(OC1=O)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24O7/c1-9-6-11(18)22-17(7-9)12(10-8-19-15(2,3)21-10)20-14-13(17)23-16(4,5)24-14/h6,10,12-14H,7-8H2,1-5H3/t10-,12+,13-,14+,17+/m0/s1/i1D3,6D,7D2
InChIKeySDGYVQRMYPDODB-WDXOUZOXSA-N
XLogP1.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one with MolForge

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Related Compounds

(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
CID 134974968
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-ethenyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
CID 134864412
(3'aR,5'R,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2H-pyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-one
CID 100957797
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(3aR,4'R,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-propan-2-ylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one
CID 23244507
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
CID 102418452
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-6-phenoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 146346665
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N',6-dihydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990445

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one?
The IUPAC name of (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one (CID 10593686) is (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one.
What is the SMILES notation for (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one?
The canonical SMILES for (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one is [2H]C1=C(C([2H])([2H])[2H])C([2H])([2H])[C@@]2(OC1=O)[C@@H]([C@@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one?
The InChIKey is SDGYVQRMYPDODB-WDXOUZOXSA-N. The full InChI is InChI=1S/C17H24O7/c1-9-6-11(18)22-17(7-9)12(10-8-19-15(2,3)21-10)20-14-13(17)23-16(4,5)24-14/h6,10,12-14H,7-8H2,1-5H3/t10-,12+,13-,14+,17+/m0/s1/i1D3,6D,7D2.
What are the key properties of (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one?
(3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one has a molecular weight of 346.41 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-3',5',5'-trideuterio-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4'-(trideuteriomethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6'-pyran]-2'-one is sourced from PubChem (CID 10593686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).