(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane

C16H24O7 — CID 134884997

IUPAC(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
SMILESC#C[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@@H](C#C)O[C@@H]1COCOC
InChIInChI=1S/C16H24O7/c1-6-12-14(8-20-9-17-3)23-13(7-2)16(22-11-19-5)15(12)21-10-18-4/h1-2,12-16H,8-11H2,3-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeySEJMUFJCFVJXCU-SUJAAXHWSA-N
MW328.36 g/mol
LogP0.24
Rot. Bonds10

About (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane

(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane (PubChem CID 134884997) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
PubChem CID134884997
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
SMILESC#C[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@@H](C#C)O[C@@H]1COCOC
InChIInChI=1S/C16H24O7/c1-6-12-14(8-20-9-17-3)23-13(7-2)16(22-11-19-5)15(12)21-10-18-4/h1-2,12-16H,8-11H2,3-5H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeySEJMUFJCFVJXCU-SUJAAXHWSA-N
XLogP0.24
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane with MolForge

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Related Compounds

2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
CID 11266964
(2R,3R,6R)-2-dodecyl-3-(methoxymethoxy)-6-[(1R)-1-(methoxymethoxy)but-3-ynyl]oxane
CID 24808907
2-[(2S,3R,4S,5R,6S)-6-(2-iodoethynyl)-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylsilane
CID 134885086
(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134885112
(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
CID 134962886
[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
CID 134974301
(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne
CID 134977091
(2R,3R,4S,5R,6R)-2-(cyclohexylmethoxy)-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 163409529
Obmcahwikustfn-qqxkllmisa-
CID 21591664
Klahuhynrkvucn-qqxkllmisa-
CID 21591667
2,3,4-Trimethoxy-5-methyl-6-propyloxane
CID 18684532
2,3,4-Trimethoxy-5,6-dimethyloxane
CID 18719673

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
The IUPAC name of (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane (CID 134884997) is (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane is C#C[C@H]1[C@H](OCOC)[C@@H](OCOC)[C@@H](C#C)O[C@@H]1COCOC.
What is the InChIKey of (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
The InChIKey is SEJMUFJCFVJXCU-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H24O7/c1-6-12-14(8-20-9-17-3)23-13(7-2)16(22-11-19-5)15(12)21-10-18-4/h1-2,12-16H,8-11H2,3-5H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane has a molecular weight of 328.36 g/mol, XLogP of 0.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane is sourced from PubChem (CID 134884997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).