(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol

C11H18O5 — CID 170049288

IUPAC(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC#CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C11H18O5/c1-3-4-5-15-11-7(2)9(13)10(14)8(6-12)16-11/h1,7-14H,4-6H2,2H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyRCVCPALESWFCRE-MVCUBJFGSA-N
MW230.26 g/mol
LogP-0.90
Rot. Bonds4

About (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol

(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 170049288) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID170049288
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESC#CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C11H18O5/c1-3-4-5-15-11-7(2)9(13)10(14)8(6-12)16-11/h1,7-14H,4-6H2,2H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyRCVCPALESWFCRE-MVCUBJFGSA-N
XLogP-0.90
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol
CID 164965036
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
CID 118668914
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
(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
1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one
CID 170270349
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 170049288) is (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol is C#CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1C.
What is the InChIKey of (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is RCVCPALESWFCRE-MVCUBJFGSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-4-5-15-11-7(2)9(13)10(14)8(6-12)16-11/h1,7-14H,4-6H2,2H3/t7-,8-,9-,10+,11-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 230.26 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 170049288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).