(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione

C8H10O5 — CID 57020172

IUPAC(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione
SMILESO=C1OC(=O)O[C@@H]2CCCC[C@@H]2O1
InChIInChI=1S/C8H10O5/c9-7-11-5-3-1-2-4-6(5)12-8(10)13-7/h5-6H,1-4H2/t5-,6+
InChIKeyXCPDMSMPGPJMRJ-OLQVQODUSA-N
MW186.16 g/mol
LogP1.60
Rot. Bonds

About (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione

(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione (PubChem CID 57020172) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione.

Molecular Properties

Compound Name(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione
PubChem CID57020172
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione
SMILESO=C1OC(=O)O[C@@H]2CCCC[C@@H]2O1
InChIInChI=1S/C8H10O5/c9-7-11-5-3-1-2-4-6(5)12-8(10)13-7/h5-6H,1-4H2/t5-,6+
InChIKeyXCPDMSMPGPJMRJ-OLQVQODUSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione?
The IUPAC name of (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione (CID 57020172) is (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione.
What is the SMILES notation for (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione?
The canonical SMILES for (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione is O=C1OC(=O)O[C@@H]2CCCC[C@@H]2O1.
What is the InChIKey of (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione?
The InChIKey is XCPDMSMPGPJMRJ-OLQVQODUSA-N. The full InChI is InChI=1S/C8H10O5/c9-7-11-5-3-1-2-4-6(5)12-8(10)13-7/h5-6H,1-4H2/t5-,6+.
What are the key properties of (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione?
(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione has a molecular weight of 186.16 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione is sourced from PubChem (CID 57020172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).