ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate

C13H22O7 — CID 22806638

IUPACethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H]([C@H](O)CO)O[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C13H22O7/c1-4-19-9(16)5-7-10(8(15)6-14)20-13(18)11(2,3)12(7,13)17/h7-8,10,14-15,17-18H,4-6H2,1-3H3/t7-,8-,10-,12+,13+/m1/s1
InChIKeyNJJLTGOGKHIQAG-PAMYDDKSSA-N
MW290.31 g/mol
LogP-1.23
Rot. Bonds5

About ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate

ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate (PubChem CID 22806638) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
PubChem CID22806638
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Nameethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@H]([C@H](O)CO)O[C@@]2(O)C(C)(C)[C@@]12O
InChIInChI=1S/C13H22O7/c1-4-19-9(16)5-7-10(8(15)6-14)20-13(18)11(2,3)12(7,13)17/h7-8,10,14-15,17-18H,4-6H2,1-3H3/t7-,8-,10-,12+,13+/m1/s1
InChIKeyNJJLTGOGKHIQAG-PAMYDDKSSA-N
XLogP-1.23
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate (CID 22806638) is ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate is CCOC(=O)C[C@@H]1[C@H]([C@H](O)CO)O[C@@]2(O)C(C)(C)[C@@]12O.
What is the InChIKey of ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The InChIKey is NJJLTGOGKHIQAG-PAMYDDKSSA-N. The full InChI is InChI=1S/C13H22O7/c1-4-19-9(16)5-7-10(8(15)6-14)20-13(18)11(2,3)12(7,13)17/h7-8,10,14-15,17-18H,4-6H2,1-3H3/t7-,8-,10-,12+,13+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate has a molecular weight of 290.31 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate is sourced from PubChem (CID 22806638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).