methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C11H18O5 — CID 135043613

IUPACmethyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@H]1CC2OC(C)(C)O[C@H]2[C@@H](O)C1
InChIInChI=1S/C11H18O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h6-9,12H,4-5H2,1-3H3/t6-,7+,8?,9+/m1/s1
InChIKeyLSABWISPPKVBHT-VIBJECDYSA-N
MW230.26 g/mol
LogP0.45
Rot. Bonds1

About methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 135043613) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID135043613
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@H]1CC2OC(C)(C)O[C@H]2[C@@H](O)C1
InChIInChI=1S/C11H18O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h6-9,12H,4-5H2,1-3H3/t6-,7+,8?,9+/m1/s1
InChIKeyLSABWISPPKVBHT-VIBJECDYSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 135043613) is methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is COC(=O)[C@H]1CC2OC(C)(C)O[C@H]2[C@@H](O)C1.
What is the InChIKey of methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is LSABWISPPKVBHT-VIBJECDYSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h6-9,12H,4-5H2,1-3H3/t6-,7+,8?,9+/m1/s1.
What are the key properties of methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 135043613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).