methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate

C16H12O7 — CID 170989946

IUPACmethyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
SMILESCOC(=O)c1c(OC)c(O)cc2oc3cccc(O)c3c(=O)c12
InChIInChI=1S/C16H12O7/c1-21-15-8(18)6-10-12(13(15)16(20)22-2)14(19)11-7(17)4-3-5-9(11)23-10/h3-6,17-18H,1-2H3
InChIKeyKZFSGNATANMFDH-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.15
Rot. Bonds2

About methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate

methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate (PubChem CID 170989946) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
PubChem CID170989946
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Namemethyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
SMILESCOC(=O)c1c(OC)c(O)cc2oc3cccc(O)c3c(=O)c12
InChIInChI=1S/C16H12O7/c1-21-15-8(18)6-10-12(13(15)16(20)22-2)14(19)11-7(17)4-3-5-9(11)23-10/h3-6,17-18H,1-2H3
InChIKeyKZFSGNATANMFDH-UHFFFAOYSA-N
XLogP2.15
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
CID 44721130
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
7-hydroxy-1-methoxyxanthen-9-one
CID 10490332
methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
CID 73350464
methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate
CID 25066754
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
CID 163045284
1-hydroxy-6-methylxanthen-9-one
CID 13031893
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532

Frequently Asked Questions

What is the IUPAC name of methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate?
The IUPAC name of methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate (CID 170989946) is methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate.
What is the SMILES notation for methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate?
The canonical SMILES for methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate is COC(=O)c1c(OC)c(O)cc2oc3cccc(O)c3c(=O)c12.
What is the InChIKey of methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate?
The InChIKey is KZFSGNATANMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-21-15-8(18)6-10-12(13(15)16(20)22-2)14(19)11-7(17)4-3-5-9(11)23-10/h3-6,17-18H,1-2H3.
What are the key properties of methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate?
methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate has a molecular weight of 316.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate is sourced from PubChem (CID 170989946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).