ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C14H21NO6 — CID 58392640

IUPACethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H21NO6/c1-5-19-13(18)8-6-9(17)10(15-7(2)16)12-11(8)20-14(3,4)21-12/h6,9-12,17H,5H2,1-4H3,(H,15,16)/t9-,10-,11-,12+/m1/s1
InChIKeyPVYKYHWFOWSYJW-KKOKHZNYSA-N
MW299.32 g/mol
LogP-0.12
Rot. Bonds3

About ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 58392640) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID58392640
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Nameethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H21NO6/c1-5-19-13(18)8-6-9(17)10(15-7(2)16)12-11(8)20-14(3,4)21-12/h6,9-12,17H,5H2,1-4H3,(H,15,16)/t9-,10-,11-,12+/m1/s1
InChIKeyPVYKYHWFOWSYJW-KKOKHZNYSA-N
XLogP-0.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 58392640) is ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=C[C@@H](O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is PVYKYHWFOWSYJW-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-19-13(18)8-6-9(17)10(15-7(2)16)12-11(8)20-14(3,4)21-12/h6,9-12,17H,5H2,1-4H3,(H,15,16)/t9-,10-,11-,12+/m1/s1.
What are the key properties of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 299.32 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58392640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).