ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C18H27NO7 — CID 44516207

IUPACethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C18H27NO7/c1-6-17(7-2)25-14-13(19-11(4)20)9-10-18(15(14)26-17,24-12(5)21)16(22)23-8-3/h9-10,13-15H,6-8H2,1-5H3,(H,19,20)/t13-,14+,15+,18+/m1/s1
InChIKeySSMXHFJSGQRMCB-LLDVTBCESA-N
MW369.41 g/mol
LogP1.23
Rot. Bonds6

About ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 44516207) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID44516207
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Nameethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C18H27NO7/c1-6-17(7-2)25-14-13(19-11(4)20)9-10-18(15(14)26-17,24-12(5)21)16(22)23-8-3/h9-10,13-15H,6-8H2,1-5H3,(H,19,20)/t13-,14+,15+,18+/m1/s1
InChIKeySSMXHFJSGQRMCB-LLDVTBCESA-N
XLogP1.23
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 44516207) is ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is SSMXHFJSGQRMCB-LLDVTBCESA-N. The full InChI is InChI=1S/C18H27NO7/c1-6-17(7-2)25-14-13(19-11(4)20)9-10-18(15(14)26-17,24-12(5)21)16(22)23-8-3/h9-10,13-15H,6-8H2,1-5H3,(H,19,20)/t13-,14+,15+,18+/m1/s1.
What are the key properties of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).