methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C13H18O7 — CID 11289150

IUPACmethyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C13H18O7/c1-6(14)18-9-7(12(16)17-4)5-8(15)10-11(9)20-13(2,3)19-10/h5,8-11,15H,1-4H3/t8-,9-,10-,11+/m0/s1
InChIKeyVWJZBBZGGQXYHK-XWLWVQCSSA-N
MW286.28 g/mol
LogP-0.09
Rot. Bonds2

About methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 11289150) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID11289150
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C13H18O7/c1-6(14)18-9-7(12(16)17-4)5-8(15)10-11(9)20-13(2,3)19-10/h5,8-11,15H,1-4H3/t8-,9-,10-,11+/m0/s1
InChIKeyVWJZBBZGGQXYHK-XWLWVQCSSA-N
XLogP-0.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 11289150) is methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is VWJZBBZGGQXYHK-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H18O7/c1-6(14)18-9-7(12(16)17-4)5-8(15)10-11(9)20-13(2,3)19-10/h5,8-11,15H,1-4H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 286.28 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11289150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).