(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol

C9H14O6 — CID 87171059

IUPAC(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
SMILESC#CCOC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O6/c1-2-3-14-4-5-6(10)7(11)8(12)9(13)15-5/h1,5-13H,3-4H2/t5-,6+,7+,8-,9?/m1/s1
InChIKeyYTECGXSBXITWBL-MBOVONDJSA-N
MW218.20 g/mol
LogP-2.56
Rot. Bonds3

About (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol

(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 87171059) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
PubChem CID87171059
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
SMILESC#CCOC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O6/c1-2-3-14-4-5-6(10)7(11)8(12)9(13)15-5/h1,5-13H,3-4H2/t5-,6+,7+,8-,9?/m1/s1
InChIKeyYTECGXSBXITWBL-MBOVONDJSA-N
XLogP-2.56
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S,3S,4S,5S,6R)-6-(aminooxymethyl)oxane-2,3,4,5-tetrol
CID 156617029
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683
1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
CID 59046447
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
6-[(2-methylpropan-2-yl)oxymethyl]oxane-2,3,4,5-tetrol
CID 90907126
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol (CID 87171059) is (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol is C#CCOC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is YTECGXSBXITWBL-MBOVONDJSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-3-14-4-5-6(10)7(11)8(12)9(13)15-5/h1,5-13H,3-4H2/t5-,6+,7+,8-,9?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 218.20 g/mol, XLogP of -2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 87171059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).