(4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one

C11H9ClO3 — CID 90668550

IUPAC(4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one
SMILESO=C1OCC[C@H]2c3cc(Cl)ccc3O[C@@H]12
InChIInChI=1S/C11H9ClO3/c12-6-1-2-9-8(5-6)7-3-4-14-11(13)10(7)15-9/h1-2,5,7,10H,3-4H2/t7-,10+/m0/s1
InChIKeyPWRVEFMWBDWSSX-OIBJUYFYSA-N
MW224.64 g/mol
LogP2.13
Rot. Bonds

About (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one

(4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one (PubChem CID 90668550) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one.

Molecular Properties

Compound Name(4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one
PubChem CID90668550
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name(4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one
SMILESO=C1OCC[C@H]2c3cc(Cl)ccc3O[C@@H]12
InChIInChI=1S/C11H9ClO3/c12-6-1-2-9-8(5-6)7-3-4-14-11(13)10(7)15-9/h1-2,5,7,10H,3-4H2/t7-,10+/m0/s1
InChIKeyPWRVEFMWBDWSSX-OIBJUYFYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one?
The IUPAC name of (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one (CID 90668550) is (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one.
What is the SMILES notation for (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one?
The canonical SMILES for (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one is O=C1OCC[C@H]2c3cc(Cl)ccc3O[C@@H]12.
What is the InChIKey of (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one?
The InChIKey is PWRVEFMWBDWSSX-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-6-1-2-9-8(5-6)7-3-4-14-11(13)10(7)15-9/h1-2,5,7,10H,3-4H2/t7-,10+/m0/s1.
What are the key properties of (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one?
(4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one has a molecular weight of 224.64 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-6-chloro-3,4,4a,9a-tetrahydropyrano[3,4-b][1]benzofuran-1-one is sourced from PubChem (CID 90668550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).