15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one

C30H20O7 — CID 87782102

IUPAC15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one
SMILESCCOC1Oc2c(c(=O)oc3ccc4ccccc4c23)C1c1c(O)c2cc3ccccc3oc-2cc1=O
InChIInChI=1S/C30H20O7/c1-2-34-30-25(24-19(31)14-22-18(27(24)32)13-16-8-4-6-10-20(16)35-22)26-28(37-30)23-17-9-5-3-7-15(17)11-12-21(23)36-29(26)33/h3-14,25,30,32H,2H2,1H3
InChIKeyLEJPEGDQEVNQTK-UHFFFAOYSA-N
MW492.48 g/mol
LogP5.75
Rot. Bonds3

About 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one

15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one (PubChem CID 87782102) has the molecular formula C30H20O7 and a molecular weight of 492.48 g/mol. Its IUPAC name is 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one.

Molecular Properties

Compound Name15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one
PubChem CID87782102
Molecular FormulaC30H20O7
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one
SMILESCCOC1Oc2c(c(=O)oc3ccc4ccccc4c23)C1c1c(O)c2cc3ccccc3oc-2cc1=O
InChIInChI=1S/C30H20O7/c1-2-34-30-25(24-19(31)14-22-18(27(24)32)13-16-8-4-6-10-20(16)35-22)26-28(37-30)23-17-9-5-3-7-15(17)11-12-21(23)36-29(26)33/h3-14,25,30,32H,2H2,1H3
InChIKeyLEJPEGDQEVNQTK-UHFFFAOYSA-N
XLogP5.75
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-8-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781506
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270
ethyl 3-(5-methylfuran-2-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754395
ethyl (2R,3R)-3-(1-methyl-2-oxoquinolin-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544607
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972956
11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one
CID 86577526
ethyl (2R,3S)-4-oxo-3-quinolin-6-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544696
3-(3,4,5-trimethoxyphenyl)benzo[f]chromen-1-one
CID 5073343
ethyl 4-oxo-3-(2-oxo-1H-quinolin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753904
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605

Frequently Asked Questions

What is the IUPAC name of 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
The IUPAC name of 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one (CID 87782102) is 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one.
What is the SMILES notation for 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
The canonical SMILES for 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one is CCOC1Oc2c(c(=O)oc3ccc4ccccc4c23)C1c1c(O)c2cc3ccccc3oc-2cc1=O.
What is the InChIKey of 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
The InChIKey is LEJPEGDQEVNQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O7/c1-2-34-30-25(24-19(31)14-22-18(27(24)32)13-16-8-4-6-10-20(16)35-22)26-28(37-30)23-17-9-5-3-7-15(17)11-12-21(23)36-29(26)33/h3-14,25,30,32H,2H2,1H3.
What are the key properties of 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one has a molecular weight of 492.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethoxy-14-(1-hydroxy-3-oxoxanthen-2-yl)-11,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one is sourced from PubChem (CID 87782102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).