[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate

C20H23NO7 — CID 102292727

IUPAC[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(C(=O)Nc2ccccc2)=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H23NO7/c1-11(22)25-15-10-14(19(24)21-13-8-6-5-7-9-13)16-18(17(15)26-12(2)23)28-20(3,4)27-16/h5-10,15-18H,1-4H3,(H,21,24)/t15-,16+,17+,18+/m0/s1
InChIKeyHPCSWOFZFYNDTF-BSDSXHPESA-N
MW389.40 g/mol
LogP1.95
Rot. Bonds4

About [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate

[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (PubChem CID 102292727) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
PubChem CID102292727
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(C(=O)Nc2ccccc2)=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H23NO7/c1-11(22)25-15-10-14(19(24)21-13-8-6-5-7-9-13)16-18(17(15)26-12(2)23)28-20(3,4)27-16/h5-10,15-18H,1-4H3,(H,21,24)/t15-,16+,17+,18+/m0/s1
InChIKeyHPCSWOFZFYNDTF-BSDSXHPESA-N
XLogP1.95
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (CID 102292727) is [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(C(=O)Nc2ccccc2)=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The InChIKey is HPCSWOFZFYNDTF-BSDSXHPESA-N. The full InChI is InChI=1S/C20H23NO7/c1-11(22)25-15-10-14(19(24)21-13-8-6-5-7-9-13)16-18(17(15)26-12(2)23)28-20(3,4)27-16/h5-10,15-18H,1-4H3,(H,21,24)/t15-,16+,17+,18+/m0/s1.
What are the key properties of [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate has a molecular weight of 389.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-7-(phenylcarbamoyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 102292727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).