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

C13H22O6 — CID 11011185

IUPACmethyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@H]2[C@H](O)C[C@](O)(C(=O)OC)C[C@H]2O1
InChIInChI=1S/C13H22O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h8-10,14,16H,4-7H2,1-3H3/t8-,9-,10+,12-/m1/s1
InChIKeyPFDCWADMQRWENV-MWGHHZFTSA-N
MW274.31 g/mol
LogP0.35
Rot. Bonds3

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

methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 11011185) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID11011185
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namemethyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@H]2[C@H](O)C[C@](O)(C(=O)OC)C[C@H]2O1
InChIInChI=1S/C13H22O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h8-10,14,16H,4-7H2,1-3H3/t8-,9-,10+,12-/m1/s1
InChIKeyPFDCWADMQRWENV-MWGHHZFTSA-N
XLogP0.35
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 11011185) is methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is CCC1(CC)O[C@H]2[C@H](O)C[C@](O)(C(=O)OC)C[C@H]2O1.
What is the InChIKey of methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is PFDCWADMQRWENV-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-13(5-2)18-9-7-12(16,11(15)17-3)6-8(14)10(9)19-13/h8-10,14,16H,4-7H2,1-3H3/t8-,9-,10+,12-/m1/s1.
What are the key properties of methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11011185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).