(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol

C26H28O6 — CID 144652958

IUPAC(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol
SMILESCC1CCC(O)C(C#Cc2ccc3ccc(C#CC4CC(O)[C@H](O)C(CO)O4)cc3c2)O1
InChIInChI=1S/C26H28O6/c1-16-2-10-22(28)24(31-16)11-6-18-4-8-19-7-3-17(12-20(19)13-18)5-9-21-14-23(29)26(30)25(15-27)32-21/h3-4,7-8,12-13,16,21-30H,2,10,14-15H2,1H3/t16?,21?,22?,23?,24?,25?,26-/m0/s1
InChIKeyQJVSLDUHYSWLPT-WPRWKMLWSA-N
MW436.50 g/mol
LogP1.34
Rot. Bonds1

About (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol

(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol (PubChem CID 144652958) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol
PubChem CID144652958
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol
SMILESCC1CCC(O)C(C#Cc2ccc3ccc(C#CC4CC(O)[C@H](O)C(CO)O4)cc3c2)O1
InChIInChI=1S/C26H28O6/c1-16-2-10-22(28)24(31-16)11-6-18-4-8-19-7-3-17(12-20(19)13-18)5-9-21-14-23(29)26(30)25(15-27)32-21/h3-4,7-8,12-13,16,21-30H,2,10,14-15H2,1H3/t16?,21?,22?,23?,24?,25?,26-/m0/s1
InChIKeyQJVSLDUHYSWLPT-WPRWKMLWSA-N
XLogP1.34
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-[2-(7-methylnaphthalen-2-yl)ethynyl]oxane-3,4,5-triol
CID 123297562
(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
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(3S,5S,6R)-2-[2-(4-ethynylphenyl)ethynyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134570399
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
(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652672
(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
(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
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[6-(hydroxymethyl)oxan-2-yl]ethynyl]-9-(1-methylpiperidin-4-yl)carbazol-2-yl]ethynyl]oxane-3,4,5-triol
CID 90355098
(2R,3S,4S,6S)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,10-dihydrophenanthren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 134570579
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol?
The IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol (CID 144652958) is (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol.
What is the SMILES notation for (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol?
The canonical SMILES for (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol is CC1CCC(O)C(C#Cc2ccc3ccc(C#CC4CC(O)[C@H](O)C(CO)O4)cc3c2)O1.
What is the InChIKey of (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol?
The InChIKey is QJVSLDUHYSWLPT-WPRWKMLWSA-N. The full InChI is InChI=1S/C26H28O6/c1-16-2-10-22(28)24(31-16)11-6-18-4-8-19-7-3-17(12-20(19)13-18)5-9-21-14-23(29)26(30)25(15-27)32-21/h3-4,7-8,12-13,16,21-30H,2,10,14-15H2,1H3/t16?,21?,22?,23?,24?,25?,26-/m0/s1.
What are the key properties of (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol?
(3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol has a molecular weight of 436.50 g/mol, XLogP of 1.34, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(hydroxymethyl)-6-[2-[7-[2-(3-hydroxy-6-methyloxan-2-yl)ethynyl]naphthalen-2-yl]ethynyl]oxane-3,4-diol is sourced from PubChem (CID 144652958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).