ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C17H27NO5 — CID 58392613

IUPACethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C17H27NO5/c1-6-17(7-2)22-14-12(16(20)21-8-3)9-10(4)13(15(14)23-17)18-11(5)19/h9-10,13-15H,6-8H2,1-5H3,(H,18,19)/t10-,13+,14+,15-/m0/s1
InChIKeyPWIXTKMUTKRQKU-QOWREQOWSA-N
MW325.41 g/mol
LogP1.93
Rot. Bonds5

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

ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 58392613) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID58392613
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C17H27NO5/c1-6-17(7-2)22-14-12(16(20)21-8-3)9-10(4)13(15(14)23-17)18-11(5)19/h9-10,13-15H,6-8H2,1-5H3,(H,18,19)/t10-,13+,14+,15-/m0/s1
InChIKeyPWIXTKMUTKRQKU-QOWREQOWSA-N
XLogP1.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 52917779
ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 58392616
ethyl (3aR,6R,7R,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 58392640
ethyl (3aR,6R,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44516204
ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44516206
ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 44516207
ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44516522
ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44516524
(3aR,6S,7R,7aS)-7-Acetylamino-6-tert-butoxycarbonylamino-2,2-dimethyl-3a,6,7,7a-tetrahydro-benzo[1,3]dioxole-4-carboxylic acid ethyl ester
CID 44516526
ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 44516527
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
ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44516852

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 58392613) is ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=C[C@H](C)[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12.
What is the InChIKey of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is PWIXTKMUTKRQKU-QOWREQOWSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-17(7-2)22-14-12(16(20)21-8-3)9-10(4)13(15(14)23-17)18-11(5)19/h9-10,13-15H,6-8H2,1-5H3,(H,18,19)/t10-,13+,14+,15-/m0/s1.
What are the key properties of ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58392613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).