1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one

C23H18O6 — CID 46232648

IUPAC1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one
SMILESO=c1c2cc3ccccc3cc2oc2cc(OCC3CO3)cc(OCC3CO3)c12
InChIInChI=1S/C23H18O6/c24-23-18-5-13-3-1-2-4-14(13)6-19(18)29-21-8-15(25-9-16-10-26-16)7-20(22(21)23)28-12-17-11-27-17/h1-8,16-17H,9-12H2
InChIKeyRNIFFKWXTVVICH-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.65
Rot. Bonds6

About 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one

1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one (PubChem CID 46232648) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one.

Molecular Properties

Compound Name1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one
PubChem CID46232648
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one
SMILESO=c1c2cc3ccccc3cc2oc2cc(OCC3CO3)cc(OCC3CO3)c12
InChIInChI=1S/C23H18O6/c24-23-18-5-13-3-1-2-4-14(13)6-19(18)29-21-8-15(25-9-16-10-26-16)7-20(22(21)23)28-12-17-11-27-17/h1-8,16-17H,9-12H2
InChIKeyRNIFFKWXTVVICH-UHFFFAOYSA-N
XLogP3.65
TPSA73.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one?
The IUPAC name of 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one (CID 46232648) is 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one.
What is the SMILES notation for 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one?
The canonical SMILES for 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one is O=c1c2cc3ccccc3cc2oc2cc(OCC3CO3)cc(OCC3CO3)c12.
What is the InChIKey of 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one?
The InChIKey is RNIFFKWXTVVICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c24-23-18-5-13-3-1-2-4-14(13)6-19(18)29-21-8-15(25-9-16-10-26-16)7-20(22(21)23)28-12-17-11-27-17/h1-8,16-17H,9-12H2.
What are the key properties of 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one?
1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one has a molecular weight of 390.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxiran-2-ylmethoxy)benzo[b]xanthen-12-one is sourced from PubChem (CID 46232648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).