(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene

C28H26O6 — CID 159584072

IUPAC(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
SMILESOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.c1ccc2cc3c(ccc4cc5ccccc5cc43)cc2c1
InChIInChI=1S/C22H14.C6H12O6/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-14H;2-11H,1H2/t;2-,3-,4+,5-,6+/m.1/s1
InChIKeyMJJSHXGJQKCNSS-OXBJBCBCSA-N
MW458.51 g/mol
LogP3.08
Rot. Bonds1

About (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene (PubChem CID 159584072) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
PubChem CID159584072
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
SMILESOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.c1ccc2cc3c(ccc4cc5ccccc5cc43)cc2c1
InChIInChI=1S/C22H14.C6H12O6/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-14H;2-11H,1H2/t;2-,3-,4+,5-,6+/m.1/s1
InChIKeyMJJSHXGJQKCNSS-OXBJBCBCSA-N
XLogP3.08
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87681257
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67648023
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene (CID 159584072) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene is OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.c1ccc2cc3c(ccc4cc5ccccc5cc43)cc2c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene?
The InChIKey is MJJSHXGJQKCNSS-OXBJBCBCSA-N. The full InChI is InChI=1S/C22H14.C6H12O6/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-14H;2-11H,1H2/t;2-,3-,4+,5-,6+/m.1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene?
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene has a molecular weight of 458.51 g/mol, XLogP of 3.08, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene is sourced from PubChem (CID 159584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).