2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one

C20H20O6 — CID 156769470

IUPAC2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
SMILESO=C1c2cc3ccccc3cc2C=CC1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H20O6/c21-9-15-17(23)18(24)19(25)20(26-15)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)16(13)22/h1-8,13,15,17-21,23-25H,9H2/t13?,15-,17-,18+,19-,20?/m1/s1
InChIKeyASFOGFFTNXODJP-OTASPPDNSA-N
MW356.37 g/mol
LogP0.51
Rot. Bonds2

About 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one

2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one (PubChem CID 156769470) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
PubChem CID156769470
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
SMILESO=C1c2cc3ccccc3cc2C=CC1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H20O6/c21-9-15-17(23)18(24)19(25)20(26-15)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)16(13)22/h1-8,13,15,17-21,23-25H,9H2/t13?,15-,17-,18+,19-,20?/m1/s1
InChIKeyASFOGFFTNXODJP-OTASPPDNSA-N
XLogP0.51
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one with MolForge

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Related Compounds

6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
CID 158356577
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
CID 159584072
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene
CID 135059450
1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 155654314
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-phenoxyethyl)oxane-3,4,5-triol
CID 147784913
(2R,4S,5S)-2-[ethoxy(naphthalen-2-ylmethyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89348938

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one?
The IUPAC name of 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one (CID 156769470) is 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one?
The canonical SMILES for 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one is O=C1c2cc3ccccc3cc2C=CC1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one?
The InChIKey is ASFOGFFTNXODJP-OTASPPDNSA-N. The full InChI is InChI=1S/C20H20O6/c21-9-15-17(23)18(24)19(25)20(26-15)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)16(13)22/h1-8,13,15,17-21,23-25H,9H2/t13?,15-,17-,18+,19-,20?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one?
2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one has a molecular weight of 356.37 g/mol, XLogP of 0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one is sourced from PubChem (CID 156769470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).