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

C16H20O7 — CID 51441818

IUPAC[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C16H20O7/c1-16(2)22-13-12(11(10(18)8-17)21-15(13)23-16)20-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3/t10-,11-,12-,13-,15+/m1/s1
InChIKeyFVMGHHSPTSHJCW-HVNMYJMUSA-N
MW324.33 g/mol
LogP0.44
Rot. Bonds4

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

[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (PubChem CID 51441818) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
PubChem CID51441818
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C16H20O7/c1-16(2)22-13-12(11(10(18)8-17)21-15(13)23-16)20-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3/t10-,11-,12-,13-,15+/m1/s1
InChIKeyFVMGHHSPTSHJCW-HVNMYJMUSA-N
XLogP0.44
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701745
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[(E)-3-phenylprop-2-enoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 101145767
[6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701753
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 100942208
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
[(3aR,5R,6S,6aR)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 24903503
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
CID 11251866

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The IUPAC name of [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (CID 51441818) is [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.
What is the SMILES notation for [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The canonical SMILES for [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The InChIKey is FVMGHHSPTSHJCW-HVNMYJMUSA-N. The full InChI is InChI=1S/C16H20O7/c1-16(2)22-13-12(11(10(18)8-17)21-15(13)23-16)20-14(19)9-6-4-3-5-7-9/h3-7,10-13,15,17-18H,8H2,1-2H3/t10-,11-,12-,13-,15+/m1/s1.
What are the key properties of [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate has a molecular weight of 324.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is sourced from PubChem (CID 51441818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).