1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one

C12H20O3 — CID 100945313

IUPAC1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CO[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H20O3/c1-12(2,3)11(13)8-7-15-9-5-4-6-14-10(8)9/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyHKCNJBCMXJEZSZ-IVZWLZJFSA-N
MW212.29 g/mol
LogP1.80
Rot. Bonds1

About 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one

1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 100945313) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one
PubChem CID100945313
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CO[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H20O3/c1-12(2,3)11(13)8-7-15-9-5-4-6-14-10(8)9/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyHKCNJBCMXJEZSZ-IVZWLZJFSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one (CID 100945313) is 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@H]1CO[C@@H]2CCCO[C@H]12.
What is the InChIKey of 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HKCNJBCMXJEZSZ-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,3)11(13)8-7-15-9-5-4-6-14-10(8)9/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one?
1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 100945313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).