(1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol

C11H20O4 — CID 163072223

IUPAC(1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1C[C@H]2[C@H](CCO)CO[C@H]2O1
InChIInChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3/t7-,8+,9+,10+,11+/m1/s1
InChIKeyVXIIRJCZVXPOSH-NMUGVGKYSA-N
MW216.28 g/mol
LogP0.52
Rot. Bonds4

About (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol

(1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol (PubChem CID 163072223) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol
PubChem CID163072223
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1C[C@H]2[C@H](CCO)CO[C@H]2O1
InChIInChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3/t7-,8+,9+,10+,11+/m1/s1
InChIKeyVXIIRJCZVXPOSH-NMUGVGKYSA-N
XLogP0.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol with MolForge

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Related Compounds

Communiol D
CID 11298887
1-[(3aR,5S)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 134833070
[(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl] acetate
CID 10683465
(3aS,5S,6aS)-5-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a-ol
CID 10798598
(2S,3aR,6aR)-2-cyclohexyl-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a,5-diol
CID 10799359
(2S,3aR,6aR)-2-cyclohexyl-5-methoxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-3a-ol
CID 10847745
(3aR,6aS)-2-cyclohexyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-ol
CID 76319627
(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
CID 15931774
(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
CID 15931779
(3R,3aR,4R,6aS)-3-propyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol
CID 44220844
(2R,3S,4S,5R)-2-[(1S)-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]-1,2-dihydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90724219
(2R,3S,4S,5S)-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 90731873

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol (CID 163072223) is (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol is CC[C@H](O)[C@@H]1C[C@H]2[C@H](CCO)CO[C@H]2O1.
What is the InChIKey of (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol?
The InChIKey is VXIIRJCZVXPOSH-NMUGVGKYSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3/t7-,8+,9+,10+,11+/m1/s1.
What are the key properties of (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol?
(1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol has a molecular weight of 216.28 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S,3aS,5S,6aS)-3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol is sourced from PubChem (CID 163072223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).