4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate

C150H94O31 — CID 159463701

IUPAC4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3cc4ccccc4cc3oc2c1.CC(=O)Oc1ccc2oc3cc4ccccc4cc3c(=O)c2c1.CC(=O)Oc1cccc2oc3cc4ccccc4cc3c(=O)c12.COC(=O)c1ccc2c(=O)c3cc4ccccc4cc3oc2c1.COC(=O)c1ccc2oc3cc4ccccc4cc3c(=O)c2c1.COC(=O)c1cccc2c(=O)c3cc4ccccc4cc3oc12.COC(=O)c1cccc2oc3cc4ccccc4cc3c(=O)c12.O=c1c2cc3ccccc3cc2oc2c(O)cccc12
InChIInChI=1S/7C19H12O4.C17H10O3/c1-22-19(21)13-7-4-8-15-17(13)18(20)14-9-11-5-2-3-6-12(11)10-16(14)23-15;1-22-19(21)14-8-4-7-13-17(20)15-9-11-5-2-3-6-12(11)10-16(15)23-18(13)14;1-11(20)22-15-7-4-8-16-18(15)19(21)14-9-12-5-2-3-6-13(12)10-17(14)23-16;1-22-19(21)13-6-7-16-14(9-13)18(20)15-8-11-4-2-3-5-12(11)10-17(15)23-16;1-22-19(21)13-6-7-14-16(10-13)23-17-9-12-5-3-2-4-11(12)8-15(17)18(14)20;1-11(20)22-14-6-7-17-16(10-14)19(21)15-8-12-4-2-3-5-13(12)9-18(15)23-17;1-11(20)22-14-6-7-15-18(10-14)23-17-9-13-5-3-2-4-12(13)8-16(17)19(15)21;18-14-7-3-6-12-16(19)13-8-10-4-1-2-5-11(10)9-15(13)20-17(12)14/h7*2-10H,1H3;1-9,18H
InChIKeyLUXHTRTZUWPPJP-UHFFFAOYSA-N
MW2392.37 g/mol
LogP31.42
Rot. Bonds7

About 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate

4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate (PubChem CID 159463701) has the molecular formula C150H94O31 and a molecular weight of 2392.37 g/mol. Its IUPAC name is 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate.

Molecular Properties

Compound Name4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate
PubChem CID159463701
Molecular FormulaC150H94O31
Molecular Weight2392.37 g/mol
Exact Mass2390.58
IUPAC Name4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3cc4ccccc4cc3oc2c1.CC(=O)Oc1ccc2oc3cc4ccccc4cc3c(=O)c2c1.CC(=O)Oc1cccc2oc3cc4ccccc4cc3c(=O)c12.COC(=O)c1ccc2c(=O)c3cc4ccccc4cc3oc2c1.COC(=O)c1ccc2oc3cc4ccccc4cc3c(=O)c2c1.COC(=O)c1cccc2c(=O)c3cc4ccccc4cc3oc12.COC(=O)c1cccc2oc3cc4ccccc4cc3c(=O)c12.O=c1c2cc3ccccc3cc2oc2c(O)cccc12
InChIInChI=1S/7C19H12O4.C17H10O3/c1-22-19(21)13-7-4-8-15-17(13)18(20)14-9-11-5-2-3-6-12(11)10-16(14)23-15;1-22-19(21)14-8-4-7-13-17(20)15-9-11-5-2-3-6-12(11)10-16(15)23-18(13)14;1-11(20)22-15-7-4-8-16-18(15)19(21)14-9-12-5-2-3-6-13(12)10-17(14)23-16;1-22-19(21)13-6-7-16-14(9-13)18(20)15-8-11-4-2-3-5-12(11)10-17(15)23-16;1-22-19(21)13-6-7-14-16(10-13)23-17-9-12-5-3-2-4-11(12)8-15(17)18(14)20;1-11(20)22-14-6-7-17-16(10-14)19(21)15-8-12-4-2-3-5-13(12)9-18(15)23-17;1-11(20)22-14-6-7-15-18(10-14)23-17-9-13-5-3-2-4-12(13)8-16(17)19(15)21;18-14-7-3-6-12-16(19)13-8-10-4-1-2-5-11(10)9-15(13)20-17(12)14/h7*2-10H,1H3;1-9,18H
InChIKeyLUXHTRTZUWPPJP-UHFFFAOYSA-N
XLogP31.42
TPSA446.01 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.37
LogP ≤ 531.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate?
The IUPAC name of 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate (CID 159463701) is 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate.
What is the SMILES notation for 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate?
The canonical SMILES for 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate is CC(=O)Oc1ccc2c(=O)c3cc4ccccc4cc3oc2c1.CC(=O)Oc1ccc2oc3cc4ccccc4cc3c(=O)c2c1.CC(=O)Oc1cccc2oc3cc4ccccc4cc3c(=O)c12.COC(=O)c1ccc2c(=O)c3cc4ccccc4cc3oc2c1.COC(=O)c1ccc2oc3cc4ccccc4cc3c(=O)c2c1.COC(=O)c1cccc2c(=O)c3cc4ccccc4cc3oc12.COC(=O)c1cccc2oc3cc4ccccc4cc3c(=O)c12.O=c1c2cc3ccccc3cc2oc2c(O)cccc12.
What is the InChIKey of 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate?
The InChIKey is LUXHTRTZUWPPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/7C19H12O4.C17H10O3/c1-22-19(21)13-7-4-8-15-17(13)18(20)14-9-11-5-2-3-6-12(11)10-16(14)23-15;1-22-19(21)14-8-4-7-13-17(20)15-9-11-5-2-3-6-12(11)10-16(15)23-18(13)14;1-11(20)22-15-7-4-8-16-18(15)19(21)14-9-12-5-2-3-6-13(12)10-17(14)23-16;1-22-19(21)13-6-7-16-14(9-13)18(20)15-8-11-4-2-3-5-12(11)10-17(15)23-16;1-22-19(21)13-6-7-14-16(10-13)23-17-9-12-5-3-2-4-11(12)8-15(17)18(14)20;1-11(20)22-14-6-7-17-16(10-14)19(21)15-8-12-4-2-3-5-13(12)9-18(15)23-17;1-11(20)22-14-6-7-15-18(10-14)23-17-9-13-5-3-2-4-12(13)8-16(17)19(15)21;18-14-7-3-6-12-16(19)13-8-10-4-1-2-5-11(10)9-15(13)20-17(12)14/h7*2-10H,1H3;1-9,18H.
What are the key properties of 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate?
4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate has a molecular weight of 2392.37 g/mol, XLogP of 31.42, 7 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzo[b]xanthen-12-one;methyl 12-oxobenzo[b]xanthene-2-carboxylate;methyl 12-oxobenzo[b]xanthene-3-carboxylate;methyl 12-oxobenzo[b]xanthene-4-carboxylate;methyl 12-oxonaphtho[2,3-b]chromene-1-carboxylate;(12-oxobenzo[b]xanthen-2-yl) acetate;(12-oxobenzo[b]xanthen-3-yl) acetate;(12-oxonaphtho[2,3-b]chromen-1-yl) acetate is sourced from PubChem (CID 159463701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).