2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol

C19H20O5 — CID 123297562

IUPAC2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol
SMILESCc1ccc2ccc(C#CC3OC(CO)C(O)C(O)C3O)cc2c1
InChIInChI=1S/C19H20O5/c1-11-2-5-13-6-3-12(9-14(13)8-11)4-7-15-17(21)19(23)18(22)16(10-20)24-15/h2-3,5-6,8-9,15-23H,10H2,1H3
InChIKeyUXNQDXDNOVXWIT-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.34
Rot. Bonds1

About 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol (PubChem CID 123297562) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol
PubChem CID123297562
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol
SMILESCc1ccc2ccc(C#CC3OC(CO)C(O)C(O)C3O)cc2c1
InChIInChI=1S/C19H20O5/c1-11-2-5-13-6-3-12(9-14(13)8-11)4-7-15-17(21)19(23)18(22)16(10-20)24-15/h2-3,5-6,8-9,15-23H,10H2,1H3
InChIKeyUXNQDXDNOVXWIT-UHFFFAOYSA-N
XLogP0.34
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]quinazolin-6-yl]ethynyl]oxane-3,4,5-triol
CID 144652763
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol
CID 90238735
2-(hydroxymethyl)-6-[2-[9-hydroxy-9-methyl-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxane-3,4,5-triol
CID 123230484
(5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134570435
(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155076028
(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-[2-[4-[2-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 144652743
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 86731941
(2R,3R,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238648
(2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol
CID 165050362
2-(hydroxymethyl)-6-[2-[2-methyl-4-[3-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123214543
(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol
CID 144652958
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[5-[2-[(2R,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]pyrazin-2-yl]ethynyl]oxane-3,4,5-triol
CID 144652916

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol (CID 123297562) is 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol is Cc1ccc2ccc(C#CC3OC(CO)C(O)C(O)C3O)cc2c1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol?
The InChIKey is UXNQDXDNOVXWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-11-2-5-13-6-3-12(9-14(13)8-11)4-7-15-17(21)19(23)18(22)16(10-20)24-15/h2-3,5-6,8-9,15-23H,10H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol has a molecular weight of 328.36 g/mol, XLogP of 0.34, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 123297562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).