2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C19H21ClO8 — CID 124897982

IUPAC2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)cc2c2c1CCCC2
InChIInChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17-,19+/m0/s1
InChIKeyLSGJJYGZIDASIJ-YUAHOQAQSA-N
MW412.82 g/mol
LogP0.50
Rot. Bonds3

About 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 124897982) has the molecular formula C19H21ClO8 and a molecular weight of 412.82 g/mol. Its IUPAC name is 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID124897982
Molecular FormulaC19H21ClO8
Molecular Weight412.82 g/mol
Exact Mass412.09
IUPAC Name2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)cc2c2c1CCCC2
InChIInChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17-,19+/m0/s1
InChIKeyLSGJJYGZIDASIJ-YUAHOQAQSA-N
XLogP0.50
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11036654
6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 8015717
6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
CID 172641247
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607
6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 87280465
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813
(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70377956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 124897982) is 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)cc2c2c1CCCC2.
What is the InChIKey of 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is LSGJJYGZIDASIJ-YUAHOQAQSA-N. The full InChI is InChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17-,19+/m0/s1.
What are the key properties of 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 412.82 g/mol, XLogP of 0.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 124897982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).