(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

C17H24O8 — CID 100957797

IUPAC(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
SMILESCOC1C=CC(=O)[C@@]2(O1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24O8/c1-15(2)20-8-9(22-15)12-17(10(18)6-7-11(19-5)23-17)13-14(21-12)25-16(3,4)24-13/h6-7,9,11-14H,8H2,1-5H3/t9-,11?,12-,13+,14-,17-/m1/s1
InChIKeyBDSXSQJKIFKNDY-ZGEWWOOXSA-N
MW356.37 g/mol
LogP0.88
Rot. Bonds2

About (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

(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 (PubChem CID 100957797) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100957797
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name(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
SMILESCOC1C=CC(=O)[C@@]2(O1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24O8/c1-15(2)20-8-9(22-15)12-17(10(18)6-7-11(19-5)23-17)13-14(21-12)25-16(3,4)24-13/h6-7,9,11-14H,8H2,1-5H3/t9-,11?,12-,13+,14-,17-/m1/s1
InChIKeyBDSXSQJKIFKNDY-ZGEWWOOXSA-N
XLogP0.88
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 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
(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
(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,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
(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
(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
(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
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,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1C=CC(=O)[C@@]2(O1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is BDSXSQJKIFKNDY-ZGEWWOOXSA-N. The full InChI is InChI=1S/C17H24O8/c1-15(2)20-8-9(22-15)12-17(10(18)6-7-11(19-5)23-17)13-14(21-12)25-16(3,4)24-13/h6-7,9,11-14H,8H2,1-5H3/t9-,11?,12-,13+,14-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100957797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).