3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one

C18H16O7 — CID 11551913

IUPAC3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one
SMILESO=c1oc2cc(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c2ccccc12
InChIInChI=1S/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15-,16+,18-/m1/s1
InChIKeyXYWYWFCGRDAPEG-NYCLONFESA-N
MW344.32 g/mol
LogP0.76
Rot. Bonds2

About 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one

3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one (PubChem CID 11551913) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one
PubChem CID11551913
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one
SMILESO=c1oc2cc(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c2ccccc12
InChIInChI=1S/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15-,16+,18-/m1/s1
InChIKeyXYWYWFCGRDAPEG-NYCLONFESA-N
XLogP0.76
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 11251068
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
3-(2-chloroprop-2-enoxy)benzo[c]chromen-6-one
CID 806874
(2R)-2-phenoxyoxolane-3,4-diol
CID 18658260
3-hydroxy-9-(oxolan-3-yloxy)benzo[c]chromen-6-one
CID 164597973
(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
CID 172595882
3-[(3-fluorophenyl)methoxy]benzo[c]chromen-6-one
CID 1121024
(2S,3R,4R,5S)-2-(4-aminophenoxy)oxane-3,4,5-triol
CID 688371

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one?
The IUPAC name of 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one (CID 11551913) is 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one is O=c1oc2cc(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c2ccccc12.
What is the InChIKey of 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one?
The InChIKey is XYWYWFCGRDAPEG-NYCLONFESA-N. The full InChI is InChI=1S/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15-,16+,18-/m1/s1.
What are the key properties of 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one?
3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one has a molecular weight of 344.32 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one is sourced from PubChem (CID 11551913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).