(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate

C18H12O5 — CID 71371839

IUPAC(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3c(oc2c1)-c1ccccc1CO3
InChIInChI=1S/C18H12O5/c1-10(19)22-12-6-7-14-15(8-12)23-17-13-5-3-2-4-11(13)9-21-18(17)16(14)20/h2-8H,9H2,1H3
InChIKeyACXNFOXCZMVWKM-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.28
Rot. Bonds1

About (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate

(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate (PubChem CID 71371839) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate.

Molecular Properties

Compound Name(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate
PubChem CID71371839
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3c(oc2c1)-c1ccccc1CO3
InChIInChI=1S/C18H12O5/c1-10(19)22-12-6-7-14-15(8-12)23-17-13-5-3-2-4-11(13)9-21-18(17)16(14)20/h2-8H,9H2,1H3
InChIKeyACXNFOXCZMVWKM-UHFFFAOYSA-N
XLogP3.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate?
The IUPAC name of (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate (CID 71371839) is (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate.
What is the SMILES notation for (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate?
The canonical SMILES for (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate is CC(=O)Oc1ccc2c(=O)c3c(oc2c1)-c1ccccc1CO3.
What is the InChIKey of (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate?
The InChIKey is ACXNFOXCZMVWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5/c1-10(19)22-12-6-7-14-15(8-12)23-17-13-5-3-2-4-11(13)9-21-18(17)16(14)20/h2-8H,9H2,1H3.
What are the key properties of (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate?
(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate has a molecular weight of 308.29 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate is sourced from PubChem (CID 71371839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).