[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate

C25H28O8 — CID 155130367

IUPAC[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
SMILESCO[C@H]1C(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H28O8/c1-25(2)32-21-20(28-3)19(31-24(21)33-25)14-18(30-23(27)17-12-8-5-9-13-17)15-29-22(26)16-10-6-4-7-11-16/h4-13,18-21,24H,14-15H2,1-3H3/t18-,19?,20-,21+,24+/m0/s1
InChIKeyIXDWTMCHPJLDET-BDALKMNYSA-N
MW456.49 g/mol
LogP3.35
Rot. Bonds8

About [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 155130367) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
PubChem CID155130367
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
SMILESCO[C@H]1C(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H28O8/c1-25(2)32-21-20(28-3)19(31-24(21)33-25)14-18(30-23(27)17-12-8-5-9-13-17)15-29-22(26)16-10-6-4-7-11-16/h4-13,18-21,24H,14-15H2,1-3H3/t18-,19?,20-,21+,24+/m0/s1
InChIKeyIXDWTMCHPJLDET-BDALKMNYSA-N
XLogP3.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
[(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzenecarboperoxoate
CID 20848805
[(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
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate
CID 101115471
[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate
CID 59620985
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate (CID 155130367) is [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate is CO[C@H]1C(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is IXDWTMCHPJLDET-BDALKMNYSA-N. The full InChI is InChI=1S/C25H28O8/c1-25(2)32-21-20(28-3)19(31-24(21)33-25)14-18(30-23(27)17-12-8-5-9-13-17)15-29-22(26)16-10-6-4-7-11-16/h4-13,18-21,24H,14-15H2,1-3H3/t18-,19?,20-,21+,24+/m0/s1.
What are the key properties of [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 456.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 155130367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).