1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one

C12H20O5 — CID 169281472

IUPAC1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H20O5/c1-12(2,3)9(14)6-15-8-5-17-10-7(13)4-16-11(8)10/h7-8,10-11,13H,4-6H2,1-3H3/t7-,8+,10-,11-/m1/s1
InChIKeyGVLCPRKEARVICN-JZSSXWJLSA-N
MW244.29 g/mol
LogP0.15
Rot. Bonds3

About 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one

1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one (PubChem CID 169281472) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one
PubChem CID169281472
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H20O5/c1-12(2,3)9(14)6-15-8-5-17-10-7(13)4-16-11(8)10/h7-8,10-11,13H,4-6H2,1-3H3/t7-,8+,10-,11-/m1/s1
InChIKeyGVLCPRKEARVICN-JZSSXWJLSA-N
XLogP0.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 90662497
(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 89381496
(3S,3aR,6S,6aR)-6-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 14307950
(3S,6S,6aR)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163517831
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118862580
(3R,3aR,6R,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118862581
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] formate
CID 88891348
1-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[(3R,3aR,6R,6aR)-3-(4-oxopent-2-enoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] but-2-enedioate
CID 158708961
1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one
CID 158127104
(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 145221120

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one (CID 169281472) is 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one?
The InChIKey is GVLCPRKEARVICN-JZSSXWJLSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2,3)9(14)6-15-8-5-17-10-7(13)4-16-11(8)10/h7-8,10-11,13H,4-6H2,1-3H3/t7-,8+,10-,11-/m1/s1.
What are the key properties of 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one?
1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one has a molecular weight of 244.29 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 169281472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).