(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol

C18H21NO5 — CID 163726855

IUPAC(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1O[C@@H](Oc2ccccc2Nc2ccccc2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO5/c20-11-16-18(22)14(21)10-17(24-16)23-15-9-5-4-8-13(15)19-12-6-2-1-3-7-12/h1-9,14,16-22H,10-11H2/t14-,16?,17-,18+/m1/s1
InChIKeyKWIRBDZUWOVEKU-CCNLRDMRSA-N
MW331.37 g/mol
LogP1.64
Rot. Bonds5

About (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol

(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 163726855) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID163726855
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1O[C@@H](Oc2ccccc2Nc2ccccc2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO5/c20-11-16-18(22)14(21)10-17(24-16)23-15-9-5-4-8-13(15)19-12-6-2-1-3-7-12/h1-9,14,16-22H,10-11H2/t14-,16?,17-,18+/m1/s1
InChIKeyKWIRBDZUWOVEKU-CCNLRDMRSA-N
XLogP1.64
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-6-[2-[3-(hydroxymethyl)phenyl]phenoxy]oxane-3,4-diol
CID 142590214
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
2-(hydroxymethyl)-6-(2-methylquinolin-8-yl)oxyoxane-3,4-diol
CID 142590144
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 143086876
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2R,4R)-6-aminooxy-2-(hydroxymethyl)oxane-3,4-diol
CID 176683102
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol (CID 163726855) is (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol is OCC1O[C@@H](Oc2ccccc2Nc2ccccc2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is KWIRBDZUWOVEKU-CCNLRDMRSA-N. The full InChI is InChI=1S/C18H21NO5/c20-11-16-18(22)14(21)10-17(24-16)23-15-9-5-4-8-13(15)19-12-6-2-1-3-7-12/h1-9,14,16-22H,10-11H2/t14-,16?,17-,18+/m1/s1.
What are the key properties of (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
(3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 331.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-(2-anilinophenoxy)-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 163726855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).