[(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate

C11H16O5 — CID 11031608

IUPAC[(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESC=CCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)=O
InChIInChI=1S/C11H16O5/c1-3-4-13-8-5-14-11-9(16-7(2)12)6-15-10(8)11/h3,8-11H,1,4-6H2,2H3/t8-,9+,10+,11+/m0/s1
InChIKeyKAXWZHPCKWIHMP-LNFKQOIKSA-N
MW228.24 g/mol
LogP0.29
Rot. Bonds4

About [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate

[(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (PubChem CID 11031608) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
PubChem CID11031608
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESC=CCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)=O
InChIInChI=1S/C11H16O5/c1-3-4-13-8-5-14-11-9(16-7(2)12)6-15-10(8)11/h3,8-11H,1,4-6H2,2H3/t8-,9+,10+,11+/m0/s1
InChIKeyKAXWZHPCKWIHMP-LNFKQOIKSA-N
XLogP0.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (CID 11031608) is [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is C=CCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)=O.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The InChIKey is KAXWZHPCKWIHMP-LNFKQOIKSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-4-13-8-5-14-11-9(16-7(2)12)6-15-10(8)11/h3,8-11H,1,4-6H2,2H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
[(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is sourced from PubChem (CID 11031608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).