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

C13H15NO6S — CID 139902197

IUPAC(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(c2ccc(N=C=S)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(19,20-9)7-1-3-8(4-2-7)14-6-21/h1-4,9-12,15-19H,5H2/t9-,10-,11+,12+,13-/m1/s1
InChIKeyFDTJQOJUAQQXCF-NAWOPXAZSA-N
MW313.33 g/mol
LogP-0.96
Rot. Bonds3

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

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol (PubChem CID 139902197) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol
PubChem CID139902197
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(c2ccc(N=C=S)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(19,20-9)7-1-3-8(4-2-7)14-6-21/h1-4,9-12,15-19H,5H2/t9-,10-,11+,12+,13-/m1/s1
InChIKeyFDTJQOJUAQQXCF-NAWOPXAZSA-N
XLogP-0.96
TPSA122.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
CID 174914352
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
CID 126968673
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(3R)-3-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-yl]oxane-2,3,4,5-tetrol
CID 66919987
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69195545
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69197918
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[8-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxane-2,3,4,5-tetrol
CID 140560981
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 131728196

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol (CID 139902197) is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@](O)(c2ccc(N=C=S)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol?
The InChIKey is FDTJQOJUAQQXCF-NAWOPXAZSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(19,20-9)7-1-3-8(4-2-7)14-6-21/h1-4,9-12,15-19H,5H2/t9-,10-,11+,12+,13-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol?
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol has a molecular weight of 313.33 g/mol, XLogP of -0.96, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 139902197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).