ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C12H20O6 — CID 10199085

IUPACethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C12H20O6/c1-4-16-10(14)12(15)5-7(13)9-8(6-12)17-11(2,3)18-9/h7-9,13,15H,4-6H2,1-3H3/t7-,8-,9+,12-/m1/s1
InChIKeyIXUSDIWCVANAFO-KZFFXBSXSA-N
MW260.29 g/mol
LogP-0.04
Rot. Bonds2

About ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 10199085) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID10199085
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C12H20O6/c1-4-16-10(14)12(15)5-7(13)9-8(6-12)17-11(2,3)18-9/h7-9,13,15H,4-6H2,1-3H3/t7-,8-,9+,12-/m1/s1
InChIKeyIXUSDIWCVANAFO-KZFFXBSXSA-N
XLogP-0.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 10199085) is ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is CCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is IXUSDIWCVANAFO-KZFFXBSXSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-16-10(14)12(15)5-7(13)9-8(6-12)17-11(2,3)18-9/h7-9,13,15H,4-6H2,1-3H3/t7-,8-,9+,12-/m1/s1.
What are the key properties of ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 260.29 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10199085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).