ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate

C12H20O6 — CID 67888564

IUPACethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)OC[C@H]2OC[C@H](O)[C@H]2O1
InChIInChI=1S/C12H20O6/c1-3-15-10(14)4-5-12(2)17-7-9-11(18-12)8(13)6-16-9/h8-9,11,13H,3-7H2,1-2H3/t8-,9+,11+,12-/m0/s1
InChIKeyPNOGBPUOZNEOOJ-SPFNVWMYSA-N
MW260.29 g/mol
LogP0.22
Rot. Bonds4

About ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate

ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate (PubChem CID 67888564) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate
PubChem CID67888564
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@]1(C)OC[C@H]2OC[C@H](O)[C@H]2O1
InChIInChI=1S/C12H20O6/c1-3-15-10(14)4-5-12(2)17-7-9-11(18-12)8(13)6-16-9/h8-9,11,13H,3-7H2,1-2H3/t8-,9+,11+,12-/m0/s1
InChIKeyPNOGBPUOZNEOOJ-SPFNVWMYSA-N
XLogP0.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate (CID 67888564) is ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate is CCOC(=O)CC[C@@]1(C)OC[C@H]2OC[C@H](O)[C@H]2O1.
What is the InChIKey of ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate?
The InChIKey is PNOGBPUOZNEOOJ-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H20O6/c1-3-15-10(14)4-5-12(2)17-7-9-11(18-12)8(13)6-16-9/h8-9,11,13H,3-7H2,1-2H3/t8-,9+,11+,12-/m0/s1.
What are the key properties of ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate?
ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate has a molecular weight of 260.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate is sourced from PubChem (CID 67888564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).