(2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol

C11H16O5 — CID 145057639

IUPAC(2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol
SMILESC#C[C@@H]1O[C@@H](OC)[C@H](O)[C@H](OCC=C)[C@H]1O
InChIInChI=1S/C11H16O5/c1-4-6-15-10-8(12)7(5-2)16-11(14-3)9(10)13/h2,4,7-13H,1,6H2,3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyMAKXMZRWECWXQP-FBDQPXRJSA-N
MW228.24 g/mol
LogP-0.72
Rot. Bonds4

About (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol

(2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol (PubChem CID 145057639) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol
PubChem CID145057639
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol
SMILESC#C[C@@H]1O[C@@H](OC)[C@H](O)[C@H](OCC=C)[C@H]1O
InChIInChI=1S/C11H16O5/c1-4-6-15-10-8(12)7(5-2)16-11(14-3)9(10)13/h2,4,7-13H,1,6H2,3H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyMAKXMZRWECWXQP-FBDQPXRJSA-N
XLogP-0.72
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-4-prop-2-enoxyoxane-3,5-diol
CID 14824471
(2R,3R,4R,5S)-5-(hydroxymethyl)-2-methoxy-4-prop-2-enoxyoxolan-3-ol
CID 639388
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxyoxane-3,4-diol
CID 11806580
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 101247131
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-3,5-bis(prop-2-enoxy)oxan-4-ol
CID 11821811
2-(hydroxymethyl)-6-methoxy-3,5-bis(prop-2-enoxy)oxan-4-ol
CID 73117029
(1R,2S,4S,5S)-3,6-bis(prop-2-enoxy)cyclohexane-1,2,4,5-tetrol
CID 10869017
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(prop-2-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 102401700
(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris(prop-2-enoxy)oxan-3-ol
CID 70631256
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
CID 11498271
(1S,2S,3S,4S,5R,6R)-5,6-bis(prop-2-enoxy)cyclohexane-1,2,3,4-tetrol
CID 23248808
3,4,5,6-tetrakis(prop-2-enoxy)cyclohexane-1,2-diol
CID 15666729

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol (CID 145057639) is (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol is C#C[C@@H]1O[C@@H](OC)[C@H](O)[C@H](OCC=C)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol?
The InChIKey is MAKXMZRWECWXQP-FBDQPXRJSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-6-15-10-8(12)7(5-2)16-11(14-3)9(10)13/h2,4,7-13H,1,6H2,3H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol?
(2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol has a molecular weight of 228.24 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-ethynyl-6-methoxy-4-prop-2-enoxyoxane-3,5-diol is sourced from PubChem (CID 145057639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).