ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C12H18O5 — CID 70952284

IUPACethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O5/c1-4-15-10(13)12(14)7-5-6-8-9(12)17-11(2,3)16-8/h5,7-9,14H,4,6H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyPMMUOCLHGUDCFX-AUTRQRHGSA-N
MW242.27 g/mol
LogP0.76
Rot. Bonds2

About ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 70952284) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID70952284
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O5/c1-4-15-10(13)12(14)7-5-6-8-9(12)17-11(2,3)16-8/h5,7-9,14H,4,6H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyPMMUOCLHGUDCFX-AUTRQRHGSA-N
XLogP0.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 70952284) is ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(O)C=CC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is PMMUOCLHGUDCFX-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-10(13)12(14)7-5-6-8-9(12)17-11(2,3)16-8/h5,7-9,14H,4,6H2,1-3H3/t8-,9-,12-/m0/s1.
What are the key properties of ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70952284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).