[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate

C16H20O5 — CID 690974

IUPAC[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
SMILESC[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@@H](OC(=O)c2ccccc2)O1
InChIInChI=1S/C16H20O5/c1-10-9-12-13(21-16(2,3)20-12)15(18-10)19-14(17)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13+,15+/m0/s1
InChIKeyRJULNRVSUJIZNC-XTWPYSKKSA-N
MW292.33 g/mol
LogP2.50
Rot. Bonds2

About [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate

[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate (PubChem CID 690974) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
PubChem CID690974
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
SMILESC[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@@H](OC(=O)c2ccccc2)O1
InChIInChI=1S/C16H20O5/c1-10-9-12-13(21-16(2,3)20-12)15(18-10)19-14(17)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13+,15+/m0/s1
InChIKeyRJULNRVSUJIZNC-XTWPYSKKSA-N
XLogP2.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 124827627
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
[(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,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 122173482
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate?
The IUPAC name of [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate (CID 690974) is [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate.
What is the SMILES notation for [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate?
The canonical SMILES for [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate is C[C@H]1C[C@H]2OC(C)(C)O[C@H]2[C@@H](OC(=O)c2ccccc2)O1.
What is the InChIKey of [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate?
The InChIKey is RJULNRVSUJIZNC-XTWPYSKKSA-N. The full InChI is InChI=1S/C16H20O5/c1-10-9-12-13(21-16(2,3)20-12)15(18-10)19-14(17)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13+,15+/m0/s1.
What are the key properties of [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate?
[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate has a molecular weight of 292.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate is sourced from PubChem (CID 690974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).