ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate

C11H18O5 — CID 90286026

IUPACethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C11H18O5/c1-2-14-9(13)4-3-7-5-15-11-8(12)6-16-10(7)11/h7-8,10-12H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1
InChIKeyDXFKBFTZTMUERP-SCVMZPAESA-N
MW230.26 g/mol
LogP0.10
Rot. Bonds4

About ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate

ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate (PubChem CID 90286026) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate
PubChem CID90286026
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C11H18O5/c1-2-14-9(13)4-3-7-5-15-11-8(12)6-16-10(7)11/h7-8,10-12H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1
InChIKeyDXFKBFTZTMUERP-SCVMZPAESA-N
XLogP0.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate (CID 90286026) is ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate is CCOC(=O)CC[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate?
The InChIKey is DXFKBFTZTMUERP-SCVMZPAESA-N. The full InChI is InChI=1S/C11H18O5/c1-2-14-9(13)4-3-7-5-15-11-8(12)6-16-10(7)11/h7-8,10-12H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1.
What are the key properties of ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate?
ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate has a molecular weight of 230.26 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate is sourced from PubChem (CID 90286026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).