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

C17H26O6 — CID 70952399

IUPACethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](C)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C17H26O6/c1-6-16(7-2)22-13-11(4)9-10-17(14(13)23-16,21-12(5)18)15(19)20-8-3/h9-11,13-14H,6-8H2,1-5H3/t11-,13+,14+,17+/m1/s1
InChIKeyDQZHMYYRHAKVIH-YSLLHCQFSA-N
MW326.39 g/mol
LogP2.36
Rot. Bonds5

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

ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 70952399) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID70952399
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nameethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](C)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C17H26O6/c1-6-16(7-2)22-13-11(4)9-10-17(14(13)23-16,21-12(5)18)15(19)20-8-3/h9-11,13-14H,6-8H2,1-5H3/t11-,13+,14+,17+/m1/s1
InChIKeyDQZHMYYRHAKVIH-YSLLHCQFSA-N
XLogP2.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 70952399) is ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](C)[C@@H]2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is DQZHMYYRHAKVIH-YSLLHCQFSA-N. The full InChI is InChI=1S/C17H26O6/c1-6-16(7-2)22-13-11(4)9-10-17(14(13)23-16,21-12(5)18)15(19)20-8-3/h9-11,13-14H,6-8H2,1-5H3/t11-,13+,14+,17+/m1/s1.
What are the key properties of ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70952399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).