(3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile

C11H17NO5 — CID 102191065

IUPAC(3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile
SMILESCO[C@@H]1O[C@H](C)[C@](O)(C#N)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H17NO5/c1-6-11(13,5-12)8-7(9(14-4)15-6)16-10(2,3)17-8/h6-9,13H,1-4H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyPEGYLAASNJQPQA-ZBGLXGBJSA-N
MW243.26 g/mol
LogP0.15
Rot. Bonds1

About (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile

(3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile (PubChem CID 102191065) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile
PubChem CID102191065
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile
SMILESCO[C@@H]1O[C@H](C)[C@](O)(C#N)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H17NO5/c1-6-11(13,5-12)8-7(9(14-4)15-6)16-10(2,3)17-8/h6-9,13H,1-4H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyPEGYLAASNJQPQA-ZBGLXGBJSA-N
XLogP0.15
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile?
The IUPAC name of (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile (CID 102191065) is (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile.
What is the SMILES notation for (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile?
The canonical SMILES for (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile is CO[C@@H]1O[C@H](C)[C@](O)(C#N)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile?
The InChIKey is PEGYLAASNJQPQA-ZBGLXGBJSA-N. The full InChI is InChI=1S/C11H17NO5/c1-6-11(13,5-12)8-7(9(14-4)15-6)16-10(2,3)17-8/h6-9,13H,1-4H3/t6-,7-,8+,9-,11-/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile?
(3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile has a molecular weight of 243.26 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aS)-7-hydroxy-4-methoxy-2,2,6-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-carbonitrile is sourced from PubChem (CID 102191065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).