ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C12H18O4 — CID 70952287

IUPACethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1C=CC[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O4/c1-4-14-11(13)8-6-5-7-9-10(8)16-12(2,3)15-9/h5-6,8-10H,4,7H2,1-3H3/t8?,9-,10+/m0/s1
InChIKeyHNGPCLDKKPBHKG-CBMCFHRWSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds2

About ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 70952287) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID70952287
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1C=CC[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O4/c1-4-14-11(13)8-6-5-7-9-10(8)16-12(2,3)15-9/h5-6,8-10H,4,7H2,1-3H3/t8?,9-,10+/m0/s1
InChIKeyHNGPCLDKKPBHKG-CBMCFHRWSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 70952287) is ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1C=CC[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is HNGPCLDKKPBHKG-CBMCFHRWSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-14-11(13)8-6-5-7-9-10(8)16-12(2,3)15-9/h5-6,8-10H,4,7H2,1-3H3/t8?,9-,10+/m0/s1.
What are the key properties of ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70952287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).