methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate

C15H14O7 — CID 162980907

IUPACmethyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
SMILESCOC(=O)C1(O)CC(O)c2oc3cc(C)cc(O)c3c(=O)c21
InChIInChI=1S/C15H14O7/c1-6-3-7(16)10-9(4-6)22-13-8(17)5-15(20,14(19)21-2)11(13)12(10)18/h3-4,8,16-17,20H,5H2,1-2H3
InChIKeyZLYXANYRWIATMZ-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.60
Rot. Bonds1

About methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate

methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate (PubChem CID 162980907) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
PubChem CID162980907
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Namemethyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
SMILESCOC(=O)C1(O)CC(O)c2oc3cc(C)cc(O)c3c(=O)c21
InChIInChI=1S/C15H14O7/c1-6-3-7(16)10-9(4-6)22-13-8(17)5-15(20,14(19)21-2)11(13)12(10)18/h3-4,8,16-17,20H,5H2,1-2H3
InChIKeyZLYXANYRWIATMZ-UHFFFAOYSA-N
XLogP0.60
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,5-dihydroxy-2-(2-hydroxyethyl)-7-methyl-4-oxo-2H-furo[2,3-b]chromene-3-carboxylate
CID 163016926
methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate
CID 156580749
methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
CID 163033248
methyl 2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
CID 163033247
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 10966363
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
CID 139587486
8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
CID 45359350
3-ethyl-5-hydroxy-2,7-dimethylchromen-4-one
CID 91664847
dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate
CID 90676613
methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
CID 5472392

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate?
The IUPAC name of methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate (CID 162980907) is methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate.
What is the SMILES notation for methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate?
The canonical SMILES for methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate is COC(=O)C1(O)CC(O)c2oc3cc(C)cc(O)c3c(=O)c21.
What is the InChIKey of methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate?
The InChIKey is ZLYXANYRWIATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c1-6-3-7(16)10-9(4-6)22-13-8(17)5-15(20,14(19)21-2)11(13)12(10)18/h3-4,8,16-17,20H,5H2,1-2H3.
What are the key properties of methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate?
methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate has a molecular weight of 306.27 g/mol, XLogP of 0.60, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate is sourced from PubChem (CID 162980907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).