3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid

C13H22O8 — CID 135005632

IUPAC3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid
SMILESCCOCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C(O)CC(=O)O
InChIInChI=1S/C13H22O8/c1-4-17-6-18-10-9(7(14)5-8(15)16)19-12-11(10)20-13(2,3)21-12/h7,9-12,14H,4-6H2,1-3H3,(H,15,16)/t7?,9-,10?,11?,12-/m1/s1
InChIKeyBUZZCMIWJSIIAZ-QJWQRLADSA-N
MW306.31 g/mol
LogP0.08
Rot. Bonds7

About 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid

3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid (PubChem CID 135005632) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid
PubChem CID135005632
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid
SMILESCCOCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C(O)CC(=O)O
InChIInChI=1S/C13H22O8/c1-4-17-6-18-10-9(7(14)5-8(15)16)19-12-11(10)20-13(2,3)21-12/h7,9-12,14H,4-6H2,1-3H3,(H,15,16)/t7?,9-,10?,11?,12-/m1/s1
InChIKeyBUZZCMIWJSIIAZ-QJWQRLADSA-N
XLogP0.08
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 155555893
(2R,3S,3aR,6aR)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11829931
6,3-Glucuronolactone acetonide
CID 436084
alpha-D-Glucofuranuronic acid, 1,2-O-(1-methylethylidene)-, gamma-lactone
CID 7577574
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580326
[(1S)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 132489970
(2S,3R,3aR,6aR)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10899160
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pentanoate
CID 44337177
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 44337384
methyl 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]propanoate
CID 49773801
(3aR,5R,6R,6aR)-6-Hydroxy-5-(hydroxymethyl)tetrahydrofuro[3,2-b]furan-2(3H)-one
CID 101702189

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid?
The IUPAC name of 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid (CID 135005632) is 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid is CCOCOC1C2OC(C)(C)O[C@H]2O[C@@H]1C(O)CC(=O)O.
What is the InChIKey of 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid?
The InChIKey is BUZZCMIWJSIIAZ-QJWQRLADSA-N. The full InChI is InChI=1S/C13H22O8/c1-4-17-6-18-10-9(7(14)5-8(15)16)19-12-11(10)20-13(2,3)21-12/h7,9-12,14H,4-6H2,1-3H3,(H,15,16)/t7?,9-,10?,11?,12-/m1/s1.
What are the key properties of 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid?
3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid has a molecular weight of 306.31 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 135005632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).