[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate

C27H43N3O13 — CID 155602449

IUPAC[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC/C=C\COCc2cn(CCOCCOCCOCCO)nn2)OC(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H43N3O13/c1-19-24(41-20(2)32)25(42-21(3)33)26(43-22(4)34)27(40-19)39-10-6-5-9-38-18-23-17-30(29-28-23)7-11-35-13-15-37-16-14-36-12-8-31/h5-6,17,19,24-27,31H,7-16,18H2,1-4H3/b6-5-/t19?,24-,25+,26?,27-/m1/s1
InChIKeyQERTYDWYIAKOLE-LUGIEHPTSA-N
MW617.65 g/mol
LogP-0.05
Rot. Bonds21

About [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate

[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate (PubChem CID 155602449) has the molecular formula C27H43N3O13 and a molecular weight of 617.65 g/mol. Its IUPAC name is [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate
PubChem CID155602449
Molecular FormulaC27H43N3O13
Molecular Weight617.65 g/mol
Exact Mass617.28
IUPAC Name[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC/C=C\COCc2cn(CCOCCOCCOCCO)nn2)OC(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H43N3O13/c1-19-24(41-20(2)32)25(42-21(3)33)26(43-22(4)34)27(40-19)39-10-6-5-9-38-18-23-17-30(29-28-23)7-11-35-13-15-37-16-14-36-12-8-31/h5-6,17,19,24-27,31H,7-16,18H2,1-4H3/b6-5-/t19?,24-,25+,26?,27-/m1/s1
InChIKeyQERTYDWYIAKOLE-LUGIEHPTSA-N
XLogP-0.05
TPSA185.22 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

(2R,4S,5S)-2-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-6-methyloxane-3,4,5-triol
CID 155602445
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate
CID 11541291
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 101251823
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 51031702
2-[2-[4-(methylaminomethyl)triazol-1-yl]ethoxy]ethanol
CID 66215241
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
CID 102277496
2-[2-[2-[2-[4-[[bis[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
CID 102046479
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 71763171
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
CID 102133393
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 118248899
1-[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]-2-methylpropan-2-ol
CID 90985884

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate (CID 155602449) is [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate is CC(=O)OC1[C@H](OC/C=C\COCc2cn(CCOCCOCCOCCO)nn2)OC(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate?
The InChIKey is QERTYDWYIAKOLE-LUGIEHPTSA-N. The full InChI is InChI=1S/C27H43N3O13/c1-19-24(41-20(2)32)25(42-21(3)33)26(43-22(4)34)27(40-19)39-10-6-5-9-38-18-23-17-30(29-28-23)7-11-35-13-15-37-16-14-36-12-8-31/h5-6,17,19,24-27,31H,7-16,18H2,1-4H3/b6-5-/t19?,24-,25+,26?,27-/m1/s1.
What are the key properties of [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate?
[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 617.65 g/mol, XLogP of -0.05, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 155602449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).