1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one

C12H20O5 — CID 22822558

IUPAC1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
SMILESCCCCCC(=O)[C@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C12H20O5/c1-2-3-4-5-9(14)12(15)7-17-10-8(13)6-16-11(10)12/h8,10-11,13,15H,2-7H2,1H3/t8-,10-,11+,12-/m1/s1
InChIKeyCXFXXMKSKGBSBE-KXGXSXBTSA-N
MW244.29 g/mol
LogP0.03
Rot. Bonds5

About 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one

1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one (PubChem CID 22822558) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
PubChem CID22822558
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
SMILESCCCCCC(=O)[C@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C12H20O5/c1-2-3-4-5-9(14)12(15)7-17-10-8(13)6-16-11(10)12/h8,10-11,13,15H,2-7H2,1H3/t8-,10-,11+,12-/m1/s1
InChIKeyCXFXXMKSKGBSBE-KXGXSXBTSA-N
XLogP0.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one with MolForge

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Related Compounds

(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
CID 67204993
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 146356592
1-[(2R)-oxiran-2-yl]hexan-1-one
CID 177406041
1-(4-amino-3-methyloxolan-3-yl)octan-1-one
CID 116563036
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87675038
1-(2,3-dimethyloxolan-2-yl)hexan-1-one
CID 174964430
1-(4-methyloxan-4-yl)hexadecan-1-one
CID 142775904
docosanoic acid;2-methyloxirane
CID 159912767
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one?
The IUPAC name of 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one (CID 22822558) is 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one?
The canonical SMILES for 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one is CCCCCC(=O)[C@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one?
The InChIKey is CXFXXMKSKGBSBE-KXGXSXBTSA-N. The full InChI is InChI=1S/C12H20O5/c1-2-3-4-5-9(14)12(15)7-17-10-8(13)6-16-11(10)12/h8,10-11,13,15H,2-7H2,1H3/t8-,10-,11+,12-/m1/s1.
What are the key properties of 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one?
1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one has a molecular weight of 244.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one is sourced from PubChem (CID 22822558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).