(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H18O7 — CID 90998603

IUPAC(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2c3ccccc3cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H18O7/c21-14-15(22)18(19(24)25)27-20(16(14)23)26-17-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)17/h1-9,14-16,18,20-23H,(H,24,25)/t14-,15-,16+,18-,20?/m0/s1
InChIKeyFOUWUMATQKABIK-VKODVYPMSA-N
MW370.36 g/mol
LogP1.26
Rot. Bonds3

About (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90998603) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90998603
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2c3ccccc3cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H18O7/c21-14-15(22)18(19(24)25)27-20(16(14)23)26-17-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)17/h1-9,14-16,18,20-23H,(H,24,25)/t14-,15-,16+,18-,20?/m0/s1
InChIKeyFOUWUMATQKABIK-VKODVYPMSA-N
XLogP1.26
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
CID 131876757
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
6-(5,7-dibromoquinolin-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115063
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90998603) is (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(Oc2c3ccccc3cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FOUWUMATQKABIK-VKODVYPMSA-N. The full InChI is InChI=1S/C20H18O7/c21-14-15(22)18(19(24)25)27-20(16(14)23)26-17-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)17/h1-9,14-16,18,20-23H,(H,24,25)/t14-,15-,16+,18-,20?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90998603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).