(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione

C11H9ClO4 — CID 134876186

IUPAC(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione
SMILESO=C1C2=C(OCO2)C(=O)[C@@H]2CC(Cl)=CC[C@H]12
InChIInChI=1S/C11H9ClO4/c12-5-1-2-6-7(3-5)9(14)11-10(8(6)13)15-4-16-11/h1,6-7H,2-4H2/t6-,7+/m0/s1
InChIKeyMHBHQBQPCAVQOB-NKWVEPMBSA-N
MW240.64 g/mol
LogP1.50
Rot. Bonds

About (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione

(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione (PubChem CID 134876186) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione.

Molecular Properties

Compound Name(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione
PubChem CID134876186
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione
SMILESO=C1C2=C(OCO2)C(=O)[C@@H]2CC(Cl)=CC[C@H]12
InChIInChI=1S/C11H9ClO4/c12-5-1-2-6-7(3-5)9(14)11-10(8(6)13)15-4-16-11/h1,6-7H,2-4H2/t6-,7+/m0/s1
InChIKeyMHBHQBQPCAVQOB-NKWVEPMBSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione?
The IUPAC name of (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione (CID 134876186) is (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione.
What is the SMILES notation for (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione?
The canonical SMILES for (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione is O=C1C2=C(OCO2)C(=O)[C@@H]2CC(Cl)=CC[C@H]12.
What is the InChIKey of (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione?
The InChIKey is MHBHQBQPCAVQOB-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H9ClO4/c12-5-1-2-6-7(3-5)9(14)11-10(8(6)13)15-4-16-11/h1,6-7H,2-4H2/t6-,7+/m0/s1.
What are the key properties of (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione?
(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione has a molecular weight of 240.64 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione is sourced from PubChem (CID 134876186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).