[(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

C11H18O7 — CID 2729832

IUPAC[(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO
InChIInChI=1S/C11H18O7/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h6-10,12,14H,4H2,1-3H3/t6?,7-,8+,9-,10-/m1/s1
InChIKeyMWHWTXULRQTAPZ-JNSGDMPLSA-N
MW262.26 g/mol
LogP-0.85
Rot. Bonds3

About [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 2729832) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID2729832
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name[(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO
InChIInChI=1S/C11H18O7/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h6-10,12,14H,4H2,1-3H3/t6?,7-,8+,9-,10-/m1/s1
InChIKeyMWHWTXULRQTAPZ-JNSGDMPLSA-N
XLogP-0.85
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate with MolForge

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-
CID 2723618
1,2-O-isopropylidene-alpha-D-xylofuranose
CID 88338
Seprilose
CID 60818
Diacetone-D-glucose
CID 7067560
1,2-O-(1-Methylethylidene)hexofuranose
CID 219905
1,2-O-Isopropylidene-alpha-D-glucofuranose
CID 87704
alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, 3-acetate
CID 117426
1,2,5,6-Di-O-isopropylidene-alpha-D-allofuranose
CID 2724706
1,2:5,6-di-O-isopropylidene-D-mannitol
CID 96011
Methyl 2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
CID 96666
Isosorbide 2-acetate
CID 10856233
1,2:5,6-di-O-isopropylidene-D-glucitol
CID 103823

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate (CID 2729832) is [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is MWHWTXULRQTAPZ-JNSGDMPLSA-N. The full InChI is InChI=1S/C11H18O7/c1-5(13)15-8-7(6(14)4-12)16-10-9(8)17-11(2,3)18-10/h6-10,12,14H,4H2,1-3H3/t6?,7-,8+,9-,10-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 262.26 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 2729832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).