(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate

C38H60O20 — CID 161034005

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1CCCCO1.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1CCCCO1
InChIInChI=1S/C13H20O6.C11H18O5.C8H12O5.C6H10O4/c1-8(14)18-9-6-16-13-10(7-17-12(9)13)19-11-4-2-3-5-15-11;12-7-5-14-11-8(6-15-10(7)11)16-9-3-1-2-4-13-9;1-4(9)13-6-3-12-7-5(10)2-11-8(6)7;7-3-1-9-6-4(8)2-10-5(3)6/h9-13H,2-7H2,1H3;7-12H,1-6H2;5-8,10H,2-3H2,1H3;3-8H,1-2H2/t9-,10+,11?,12+,13+;7-,8+,9?,10+,11+;5-,6+,7-,8-;3-,4+,5-,6-/m0011/s1
InChIKeyTZZXRCXHIHFOIC-XTTFHTOPSA-N
MW836.88 g/mol
LogP-1.73
Rot. Bonds6

About (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (PubChem CID 161034005) has the molecular formula C38H60O20 and a molecular weight of 836.88 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
PubChem CID161034005
Molecular FormulaC38H60O20
Molecular Weight836.88 g/mol
Exact Mass836.37
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1CCCCO1.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1CCCCO1
InChIInChI=1S/C13H20O6.C11H18O5.C8H12O5.C6H10O4/c1-8(14)18-9-6-16-13-10(7-17-12(9)13)19-11-4-2-3-5-15-11;12-7-5-14-11-8(6-15-10(7)11)16-9-3-1-2-4-13-9;1-4(9)13-6-3-12-7-5(10)2-11-8(6)7;7-3-1-9-6-4(8)2-10-5(3)6/h9-13H,2-7H2,1H3;7-12H,1-6H2;5-8,10H,2-3H2,1H3;3-8H,1-2H2/t9-,10+,11?,12+,13+;7-,8+,9?,10+,11+;5-,6+,7-,8-;3-,4+,5-,6-/m0011/s1
InChIKeyTZZXRCXHIHFOIC-XTTFHTOPSA-N
XLogP-1.73
TPSA244.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.88
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (CID 161034005) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.
What is the SMILES notation for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1CCCCO1.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC1CCCCO1.
What is the InChIKey of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The InChIKey is TZZXRCXHIHFOIC-XTTFHTOPSA-N. The full InChI is InChI=1S/C13H20O6.C11H18O5.C8H12O5.C6H10O4/c1-8(14)18-9-6-16-13-10(7-17-12(9)13)19-11-4-2-3-5-15-11;12-7-5-14-11-8(6-15-10(7)11)16-9-3-1-2-4-13-9;1-4(9)13-6-3-12-7-5(10)2-11-8(6)7;7-3-1-9-6-4(8)2-10-5(3)6/h9-13H,2-7H2,1H3;7-12H,1-6H2;5-8,10H,2-3H2,1H3;3-8H,1-2H2/t9-,10+,11?,12+,13+;7-,8+,9?,10+,11+;5-,6+,7-,8-;3-,4+,5-,6-/m0011/s1.
What are the key properties of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate has a molecular weight of 836.88 g/mol, XLogP of -1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;(3S,3aR,6R,6aR)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is sourced from PubChem (CID 161034005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).