ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C19H31NO6 — CID 44516851

IUPACethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H31NO6/c1-7-12(8-2)24-14-10-13(18(22)23-9-3)16-17(15(14)20-11(4)21)26-19(5,6)25-16/h10,12,14-17H,7-9H2,1-6H3,(H,20,21)/t14-,15-,16+,17-/m0/s1
InChIKeyLYDYSASGASGLHR-NXOAAHMSSA-N
MW369.46 g/mol
LogP2.09
Rot. Bonds7

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

ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 44516851) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID44516851
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Nameethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H31NO6/c1-7-12(8-2)24-14-10-13(18(22)23-9-3)16-17(15(14)20-11(4)21)26-19(5,6)25-16/h10,12,14-17H,7-9H2,1-6H3,(H,20,21)/t14-,15-,16+,17-/m0/s1
InChIKeyLYDYSASGASGLHR-NXOAAHMSSA-N
XLogP2.09
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-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,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 44516851) is ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is LYDYSASGASGLHR-NXOAAHMSSA-N. The full InChI is InChI=1S/C19H31NO6/c1-7-12(8-2)24-14-10-13(18(22)23-9-3)16-17(15(14)20-11(4)21)26-19(5,6)25-16/h10,12,14-17H,7-9H2,1-6H3,(H,20,21)/t14-,15-,16+,17-/m0/s1.
What are the key properties of ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).