(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol

C19H32O5 — CID 71176719

IUPAC(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC[C@H]1C(CO)O[C@H](OCCC23CC4CC(CC(C4)C2)C3)[C@H](O)C1O
InChIInChI=1S/C19H32O5/c1-11-15(10-20)24-18(17(22)16(11)21)23-3-2-19-7-12-4-13(8-19)6-14(5-12)9-19/h11-18,20-22H,2-10H2,1H3/t11-,12?,13?,14?,15?,16?,17+,18-,19?/m0/s1
InChIKeyUDVJJYBBUJNBQB-QDCKASAWSA-N
MW340.46 g/mol
LogP1.68
Rot. Bonds5

About (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol

(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 71176719) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID71176719
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC[C@H]1C(CO)O[C@H](OCCC23CC4CC(CC(C4)C2)C3)[C@H](O)C1O
InChIInChI=1S/C19H32O5/c1-11-15(10-20)24-18(17(22)16(11)21)23-3-2-19-7-12-4-13(8-19)6-14(5-12)9-19/h11-18,20-22H,2-10H2,1H3/t11-,12?,13?,14?,15?,16?,17+,18-,19?/m0/s1
InChIKeyUDVJJYBBUJNBQB-QDCKASAWSA-N
XLogP1.68
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol
CID 162222185
2-[(2S,3R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl 2,2-dimethylbutanoate
CID 123818057
6-(hydroxymethyl)-5-methyl-2-propan-2-yloxyoxane-3,4-diol
CID 76593810
(2R,3R,5R)-2-[[(3R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58183858
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2S,3S,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 131971000
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3S,4R,5S,6S)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;hydroiodide
CID 174743450

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 71176719) is (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol is C[C@H]1C(CO)O[C@H](OCCC23CC4CC(CC(C4)C2)C3)[C@H](O)C1O.
What is the InChIKey of (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is UDVJJYBBUJNBQB-QDCKASAWSA-N. The full InChI is InChI=1S/C19H32O5/c1-11-15(10-20)24-18(17(22)16(11)21)23-3-2-19-7-12-4-13(8-19)6-14(5-12)9-19/h11-18,20-22H,2-10H2,1H3/t11-,12?,13?,14?,15?,16?,17+,18-,19?/m0/s1.
What are the key properties of (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
(2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 340.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-[2-(1-adamantyl)ethoxy]-6-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 71176719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).