prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C9H12O7 — CID 87621206

IUPACprop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESC#CCOC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H12O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h1,4-8,10-13H,3H2/t4-,5-,6+,7-,8+/m0/s1
InChIKeyFTJCOYULZPYOOC-YOWKYNACSA-N
MW232.19 g/mol
LogP-3.04
Rot. Bonds2

About prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 87621206) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID87621206
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Nameprop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESC#CCOC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H12O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h1,4-8,10-13H,3H2/t4-,5-,6+,7-,8+/m0/s1
InChIKeyFTJCOYULZPYOOC-YOWKYNACSA-N
XLogP-3.04
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-3.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 67297062
hexadecyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 138740372
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 122636053
acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 140603541
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-ethoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 122197535
prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 134599794
(3R,4S,5R,6R)-6-(prop-2-ynoxymethyl)oxane-2,3,4,5-tetrol
CID 87171059
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 87621206) is prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is C#CCOC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is FTJCOYULZPYOOC-YOWKYNACSA-N. The full InChI is InChI=1S/C9H12O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h1,4-8,10-13H,3H2/t4-,5-,6+,7-,8+/m0/s1.
What are the key properties of prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 232.19 g/mol, XLogP of -3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 87621206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).