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

C14H22O5 — CID 70952316

IUPACethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=CC[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C14H22O5/c1-4-13(5-2)18-10-8-7-9-14(16,11(10)19-13)12(15)17-6-3/h7,9-11,16H,4-6,8H2,1-3H3/t10-,11-,14-/m0/s1
InChIKeyJBLWFZNRNQVENV-MJVIPROJSA-N
MW270.32 g/mol
LogP1.54
Rot. Bonds4

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

ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 70952316) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID70952316
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=CC[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C14H22O5/c1-4-13(5-2)18-10-8-7-9-14(16,11(10)19-13)12(15)17-6-3/h7,9-11,16H,4-6,8H2,1-3H3/t10-,11-,14-/m0/s1
InChIKeyJBLWFZNRNQVENV-MJVIPROJSA-N
XLogP1.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.54
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)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 70952316) is ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(O)C=CC[C@@H]2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is JBLWFZNRNQVENV-MJVIPROJSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-13(5-2)18-10-8-7-9-14(16,11(10)19-13)12(15)17-6-3/h7,9-11,16H,4-6,8H2,1-3H3/t10-,11-,14-/m0/s1.
What are the key properties of ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70952316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).