methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate

C12H18O4 — CID 12035875

IUPACmethyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OCCC[C@H]2C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-12(2)8-5-4-6-15-9(8)7-10(16-12)11(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyBUYRILHDGUUBAI-BDAKNGLRSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds1

About methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate

methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate (PubChem CID 12035875) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate
PubChem CID12035875
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OCCC[C@H]2C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-12(2)8-5-4-6-15-9(8)7-10(16-12)11(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyBUYRILHDGUUBAI-BDAKNGLRSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate?
The IUPAC name of methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate (CID 12035875) is methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate is COC(=O)C1=C[C@@H]2OCCC[C@H]2C(C)(C)O1.
What is the InChIKey of methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate?
The InChIKey is BUYRILHDGUUBAI-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)8-5-4-6-15-9(8)7-10(16-12)11(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate?
methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-5,5-dimethyl-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-c]pyran-7-carboxylate is sourced from PubChem (CID 12035875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).