methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

C11H18O6 — CID 58242475

IUPACmethyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
SMILESCOC(=O)C1O[C@@H]2OC(C)(C)OC2[C@@H](C)[C@H]1O
InChIInChI=1S/C11H18O6/c1-5-6(12)8(9(13)14-4)15-10-7(5)16-11(2,3)17-10/h5-8,10,12H,1-4H3/t5-,6+,7?,8?,10+/m0/s1
InChIKeyPKZPBWYYABJKNO-YFVWEFFCSA-N
MW246.26 g/mol
LogP0.03
Rot. Bonds1

About methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (PubChem CID 58242475) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
PubChem CID58242475
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
SMILESCOC(=O)C1O[C@@H]2OC(C)(C)OC2[C@@H](C)[C@H]1O
InChIInChI=1S/C11H18O6/c1-5-6(12)8(9(13)14-4)15-10-7(5)16-11(2,3)17-10/h5-8,10,12H,1-4H3/t5-,6+,7?,8?,10+/m0/s1
InChIKeyPKZPBWYYABJKNO-YFVWEFFCSA-N
XLogP0.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (CID 58242475) is methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is COC(=O)C1O[C@@H]2OC(C)(C)OC2[C@@H](C)[C@H]1O.
What is the InChIKey of methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The InChIKey is PKZPBWYYABJKNO-YFVWEFFCSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-6(12)8(9(13)14-4)15-10-7(5)16-11(2,3)17-10/h5-8,10,12H,1-4H3/t5-,6+,7?,8?,10+/m0/s1.
What are the key properties of methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is sourced from PubChem (CID 58242475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).