2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol

C32H36O12 — CID 161416255

IUPAC2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
SMILESOCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O
InChIInChI=1S/2C16H18O6/c2*17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h2*1-7,12-20H,8H2
InChIKeyVWCWEBNKALAKHF-UHFFFAOYSA-N
MW612.63 g/mol
LogP0.04
Rot. Bonds6

About 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol (PubChem CID 161416255) has the molecular formula C32H36O12 and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
PubChem CID161416255
Molecular FormulaC32H36O12
Molecular Weight612.63 g/mol
Exact Mass612.22
IUPAC Name2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
SMILESOCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O
InChIInChI=1S/2C16H18O6/c2*17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h2*1-7,12-20H,8H2
InChIKeyVWCWEBNKALAKHF-UHFFFAOYSA-N
XLogP0.04
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 50.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

(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
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
CID 123804366
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68735810
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(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,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol (CID 161416255) is 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol is OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol?
The InChIKey is VWCWEBNKALAKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18O6/c2*17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h2*1-7,12-20H,8H2.
What are the key properties of 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol has a molecular weight of 612.63 g/mol, XLogP of 0.04, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 161416255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).