(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile

C10H13NO2 — CID 139121015

IUPAC(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile
SMILESCO[C@@]12OCCC[C@@H]1C=C[C@@H]2C#N
InChIInChI=1S/C10H13NO2/c1-12-10-8(3-2-6-13-10)4-5-9(10)7-11/h4-5,8-9H,2-3,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyCWTRRYLAKQNLAF-OPRDCNLKSA-N
MW179.22 g/mol
LogP1.47
Rot. Bonds1

About (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile

(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile (PubChem CID 139121015) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile.

Molecular Properties

Compound Name(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile
PubChem CID139121015
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile
SMILESCO[C@@]12OCCC[C@@H]1C=C[C@@H]2C#N
InChIInChI=1S/C10H13NO2/c1-12-10-8(3-2-6-13-10)4-5-9(10)7-11/h4-5,8-9H,2-3,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyCWTRRYLAKQNLAF-OPRDCNLKSA-N
XLogP1.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile?
The IUPAC name of (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile (CID 139121015) is (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile.
What is the SMILES notation for (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile?
The canonical SMILES for (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile is CO[C@@]12OCCC[C@@H]1C=C[C@@H]2C#N.
What is the InChIKey of (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile?
The InChIKey is CWTRRYLAKQNLAF-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H13NO2/c1-12-10-8(3-2-6-13-10)4-5-9(10)7-11/h4-5,8-9H,2-3,6H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile?
(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile is sourced from PubChem (CID 139121015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).