(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C9H12O4 — CID 118862580

IUPAC(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC#CCO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C9H12O4/c1-2-3-11-7-5-13-8-6(10)4-12-9(7)8/h1,6-10H,3-5H2/t6-,7-,8+,9+/m0/s1
InChIKeyWPCQKYNLLKZCNG-RBXMUDONSA-N
MW184.19 g/mol
LogP-0.84
Rot. Bonds2

About (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118862580) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118862580
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC#CCO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C9H12O4/c1-2-3-11-7-5-13-8-6(10)4-12-9(7)8/h1,6-10H,3-5H2/t6-,7-,8+,9+/m0/s1
InChIKeyWPCQKYNLLKZCNG-RBXMUDONSA-N
XLogP-0.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

(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,6S,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 118862590
(3S,3aR,6S,6aR)-6-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 14307950
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
(3S,6S,6aR)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163517831
(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 129010301
(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 145221120
(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
(3S,3aR,6R,6aR)-6-ethenoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-ethenoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158411380
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] formate
CID 88891348
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
(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 89381496

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118862580) is (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C#CCO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is WPCQKYNLLKZCNG-RBXMUDONSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-11-7-5-13-8-6(10)4-12-9(7)8/h1,6-10H,3-5H2/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 184.19 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-prop-2-ynoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118862580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).