(2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane

C23H26O6 — CID 174195666

IUPAC(2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane
SMILESC#CCOCC(COCC#C)[C@H]1CO[C@@H](OCC#C)C(OCC#C)C1OCC#C
InChIInChI=1S/C23H26O6/c1-6-11-24-16-19(17-25-12-7-2)20-18-29-23(28-15-10-5)22(27-14-9-4)21(20)26-13-8-3/h1-5,19-23H,11-18H2/t20-,21?,22?,23-/m1/s1
InChIKeyQCRXQXURAQXPAF-WYZYGFAWSA-N
MW398.46 g/mol
LogP0.56
Rot. Bonds13

About (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane

(2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane (PubChem CID 174195666) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane.

Molecular Properties

Compound Name(2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane
PubChem CID174195666
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane
SMILESC#CCOCC(COCC#C)[C@H]1CO[C@@H](OCC#C)C(OCC#C)C1OCC#C
InChIInChI=1S/C23H26O6/c1-6-11-24-16-19(17-25-12-7-2)20-18-29-23(28-15-10-5)22(27-14-9-4)21(20)26-13-8-3/h1-5,19-23H,11-18H2/t20-,21?,22?,23-/m1/s1
InChIKeyQCRXQXURAQXPAF-WYZYGFAWSA-N
XLogP0.56
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.56
H-Bond Donors ≤ 50
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

penta-O-propargyl-beta-d-glucose
CID 101901284
2,3,4,5-Tetrakis(prop-2-ynoxy)-6-(prop-2-ynoxymethyl)oxane
CID 134841325
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997
2,3,4-Trimethoxy-5,6-dimethyloxane
CID 18719673
2,3,4-Trimethoxy-6-(methoxymethyl)-5-methyloxane
CID 20653359
2-Ethyl-6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trimethyloxane
CID 23564033
2,3,5-Tris(ethoxymethyl)-6-methoxy-4-(2-methoxyethoxymethyl)oxane
CID 58701347
4,5-Dibutoxy-2-(butoxymethyl)-6-methoxy-3-methyloxane
CID 58892820
(2R,4R,5R)-4-ethoxy-5-ethyl-2-methoxy-6-(methoxymethyl)-3-methyl-3-propoxyoxane
CID 59037769
(2R,5R)-3-ethoxy-2-methoxy-6-(methoxymethyl)-5-methyl-4-propoxyoxane
CID 59094427
(2R,4S,5S)-2-methoxy-5-[[(2R,4R,5R)-5-methoxy-3,4-dimethyloxan-2-yl]methoxymethyl]-3,4-dimethyloxane
CID 59294267
2-Methoxy-3,4,5,6-tetrakis(methoxymethyl)oxane
CID 59404420

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane?
The IUPAC name of (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane (CID 174195666) is (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane.
What is the SMILES notation for (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane?
The canonical SMILES for (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane is C#CCOCC(COCC#C)[C@H]1CO[C@@H](OCC#C)C(OCC#C)C1OCC#C.
What is the InChIKey of (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane?
The InChIKey is QCRXQXURAQXPAF-WYZYGFAWSA-N. The full InChI is InChI=1S/C23H26O6/c1-6-11-24-16-19(17-25-12-7-2)20-18-29-23(28-15-10-5)22(27-14-9-4)21(20)26-13-8-3/h1-5,19-23H,11-18H2/t20-,21?,22?,23-/m1/s1.
What are the key properties of (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane?
(2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane has a molecular weight of 398.46 g/mol, XLogP of 0.56, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[1,3-bis(prop-2-ynoxy)propan-2-yl]-2,3,4-tris(prop-2-ynoxy)oxane is sourced from PubChem (CID 174195666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).