methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate

C15H11ClO6 — CID 156580749

IUPACmethyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c21
InChIInChI=1S/C15H11ClO6/c1-6-3-8(17)10-9(4-6)22-13-7(16)5-15(20,14(19)21-2)11(13)12(10)18/h3-5,17,20H,1-2H3/t15-/m1/s1
InChIKeyUJOXIVUHMFBDIL-OAHLLOKOSA-N
MW322.70 g/mol
LogP1.76
Rot. Bonds1

About methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate

methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate (PubChem CID 156580749) has the molecular formula C15H11ClO6 and a molecular weight of 322.70 g/mol. Its IUPAC name is methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate
PubChem CID156580749
Molecular FormulaC15H11ClO6
Molecular Weight322.70 g/mol
Exact Mass322.02
IUPAC Namemethyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c21
InChIInChI=1S/C15H11ClO6/c1-6-3-8(17)10-9(4-6)22-13-7(16)5-15(20,14(19)21-2)11(13)12(10)18/h3-5,17,20H,1-2H3/t15-/m1/s1
InChIKeyUJOXIVUHMFBDIL-OAHLLOKOSA-N
XLogP1.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
CID 162980907
methyl 3,5-dihydroxy-2-(2-hydroxyethyl)-7-methyl-4-oxo-2H-furo[2,3-b]chromene-3-carboxylate
CID 163016926
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
2-(3,4-dimethylphenyl)-3,5-dihydroxy-7-methylchromen-4-one
CID 59679761
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
8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
CID 45359350
1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
CID 139587486
3-ethyl-5-hydroxy-2,7-dimethylchromen-4-one
CID 91664847
1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 10966363
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162946578

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate?
The IUPAC name of methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate (CID 156580749) is methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate?
The canonical SMILES for methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate is COC(=O)[C@@]1(O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c21.
What is the InChIKey of methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate?
The InChIKey is UJOXIVUHMFBDIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H11ClO6/c1-6-3-8(17)10-9(4-6)22-13-7(16)5-15(20,14(19)21-2)11(13)12(10)18/h3-5,17,20H,1-2H3/t15-/m1/s1.
What are the key properties of methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate?
methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate has a molecular weight of 322.70 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate is sourced from PubChem (CID 156580749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).