ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C14H22O5 — CID 45101604

IUPACethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2OC(CC)(CC)O[C@H]2[C@@H](O)C1
InChIInChI=1S/C14H22O5/c1-4-14(5-2)18-11-8-9(13(16)17-6-3)7-10(15)12(11)19-14/h8,10-12,15H,4-7H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyUPBCFJGUCHGYAN-TUAOUCFPSA-N
MW270.32 g/mol
LogP1.54
Rot. Bonds4

About ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 45101604) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID45101604
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2OC(CC)(CC)O[C@H]2[C@@H](O)C1
InChIInChI=1S/C14H22O5/c1-4-14(5-2)18-11-8-9(13(16)17-6-3)7-10(15)12(11)19-14/h8,10-12,15H,4-7H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyUPBCFJGUCHGYAN-TUAOUCFPSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 45101604) is ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCOC(=O)C1=C[C@H]2OC(CC)(CC)O[C@H]2[C@@H](O)C1.
What is the InChIKey of ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is UPBCFJGUCHGYAN-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-14(5-2)18-11-8-9(13(16)17-6-3)7-10(15)12(11)19-14/h8,10-12,15H,4-7H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-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 (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 45101604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).