ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate

C13H22O7 — CID 25107877

IUPACethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C13H22O7/c1-5-17-11(16)8(15)7(14)9-6(2)10-12(18-9)20-13(3,4)19-10/h6-10,12,14-15H,5H2,1-4H3/t6-,7-,8-,9+,10-,12-/m1/s1
InChIKeyINFNLRPGRQCVMA-XHTBWLONSA-N
MW290.31 g/mol
LogP-0.22
Rot. Bonds4

About ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate

ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate (PubChem CID 25107877) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate
PubChem CID25107877
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Nameethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C13H22O7/c1-5-17-11(16)8(15)7(14)9-6(2)10-12(18-9)20-13(3,4)19-10/h6-10,12,14-15H,5H2,1-4H3/t6-,7-,8-,9+,10-,12-/m1/s1
InChIKeyINFNLRPGRQCVMA-XHTBWLONSA-N
XLogP-0.22
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate with MolForge

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Related Compounds

3,5a,8-Trihydroxyhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one
CID 343356
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] cyclopentanecarboxylate
CID 44337188
Asperochrin E
CID 146682590
(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
CID 146682591
3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one
CID 343357
(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
CID 10727935
methyl 2-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10880784
(1S,3R,4S,7S,8S,10R)-7,10-dihydroxy-8-(hydroxymethyl)-3-methyl-4-propan-2-yl-2,5,9-trioxatricyclo[5.2.1.04,10]decan-6-one
CID 101581321
methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate
CID 134830572
methyl (2S)-2-[(2S,5R)-2-ethyl-5-[(2S)-5-methoxy-2-methyloxolan-2-yl]oxolan-2-yl]-2-hydroxyacetate
CID 134830573
(2R,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxypentanoic acid
CID 134855154
(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one
CID 134863978

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate (CID 25107877) is ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate is CCOC(=O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate?
The InChIKey is INFNLRPGRQCVMA-XHTBWLONSA-N. The full InChI is InChI=1S/C13H22O7/c1-5-17-11(16)8(15)7(14)9-6(2)10-12(18-9)20-13(3,4)19-10/h6-10,12,14-15H,5H2,1-4H3/t6-,7-,8-,9+,10-,12-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate?
ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate has a molecular weight of 290.31 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 25107877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).