(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol

C16H19NO5 — CID 157081805

IUPAC(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol
SMILESCC1[C@H](Oc2ccc3cccnc3c2)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO5/c1-9-14(19)15(20)13(8-18)22-16(9)21-11-5-4-10-3-2-6-17-12(10)7-11/h2-7,9,13-16,18-20H,8H2,1H3/t9?,13?,14-,15+,16-/m1/s1
InChIKeyADQCPKBYLAJWPY-DPIIGHLBSA-N
MW305.33 g/mol
LogP0.69
Rot. Bonds3

About (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol

(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol (PubChem CID 157081805) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol
PubChem CID157081805
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol
SMILESCC1[C@H](Oc2ccc3cccnc3c2)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO5/c1-9-14(19)15(20)13(8-18)22-16(9)21-11-5-4-10-3-2-6-17-12(10)7-11/h2-7,9,13-16,18-20H,8H2,1H3/t9?,13?,14-,15+,16-/m1/s1
InChIKeyADQCPKBYLAJWPY-DPIIGHLBSA-N
XLogP0.69
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol?
The IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol (CID 157081805) is (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol.
What is the SMILES notation for (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol?
The canonical SMILES for (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol is CC1[C@H](Oc2ccc3cccnc3c2)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol?
The InChIKey is ADQCPKBYLAJWPY-DPIIGHLBSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9-14(19)15(20)13(8-18)22-16(9)21-11-5-4-10-3-2-6-17-12(10)7-11/h2-7,9,13-16,18-20H,8H2,1H3/t9?,13?,14-,15+,16-/m1/s1.
What are the key properties of (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol?
(3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol has a molecular weight of 305.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-2-(hydroxymethyl)-5-methyl-6-quinolin-7-yloxyoxane-3,4-diol is sourced from PubChem (CID 157081805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).