[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C21H22O5 — CID 73056661

IUPAC[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)O[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-21(2)25-18-16(13-23-20(22)15-11-7-4-8-12-15)24-17(19(18)26-21)14-9-5-3-6-10-14/h3-12,16-19H,13H2,1-2H3/t16-,17-,18+,19-/m1/s1
InChIKeyHYHQGDUCXWFNFJ-AKHDSKFASA-N
MW354.40 g/mol
LogP3.50
Rot. Bonds4

About [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 73056661) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID73056661
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)O[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-21(2)25-18-16(13-23-20(22)15-11-7-4-8-12-15)24-17(19(18)26-21)14-9-5-3-6-10-14/h3-12,16-19H,13H2,1-2H3/t16-,17-,18+,19-/m1/s1
InChIKeyHYHQGDUCXWFNFJ-AKHDSKFASA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Related Compounds

[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aR,4S,6S,6aS)-4-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129440816
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(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,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164675375
[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 100928492
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 73056661) is [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)O[C@@H]2COC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is HYHQGDUCXWFNFJ-AKHDSKFASA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2)25-18-16(13-23-20(22)15-11-7-4-8-12-15)24-17(19(18)26-21)14-9-5-3-6-10-14/h3-12,16-19H,13H2,1-2H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 354.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 73056661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).