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

C13H20O5 — CID 90136818

IUPACethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-5-16-11(14)13(15)7-6-8(2)9-10(13)18-12(3,4)17-9/h6-10,15H,5H2,1-4H3/t8-,9+,10+,13+/m1/s1
InChIKeyFKYBYCRTPMZJBF-QYTUQVAYSA-N
MW256.30 g/mol
LogP1.01
Rot. Bonds2

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

ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 90136818) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID90136818
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-5-16-11(14)13(15)7-6-8(2)9-10(13)18-12(3,4)17-9/h6-10,15H,5H2,1-4H3/t8-,9+,10+,13+/m1/s1
InChIKeyFKYBYCRTPMZJBF-QYTUQVAYSA-N
XLogP1.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.01
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,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 90136818) is ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(O)C=C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is FKYBYCRTPMZJBF-QYTUQVAYSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-16-11(14)13(15)7-6-8(2)9-10(13)18-12(3,4)17-9/h6-10,15H,5H2,1-4H3/t8-,9+,10+,13+/m1/s1.
What are the key properties of ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 90136818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).