[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate

C23H36O13 — CID 90443558

IUPAC[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
SMILESCCCCOCCOC[C@@]1(OC(C)=O)C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36O13/c1-7-8-9-29-10-11-30-13-23(36-18(6)28)21(33-16(4)26)20(32-15(3)25)19(12-31-14(2)24)35-22(23)34-17(5)27/h19-22H,7-13H2,1-6H3/t19-,20-,21+,22?,23+/m1/s1
InChIKeyMSYNONHMSXVWCE-XNMMWTQGSA-N
MW520.53 g/mol
LogP0.84
Rot. Bonds14

About [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate (PubChem CID 90443558) has the molecular formula C23H36O13 and a molecular weight of 520.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
PubChem CID90443558
Molecular FormulaC23H36O13
Molecular Weight520.53 g/mol
Exact Mass520.22
IUPAC Name[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
SMILESCCCCOCCOC[C@@]1(OC(C)=O)C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36O13/c1-7-8-9-29-10-11-30-13-23(36-18(6)28)21(33-16(4)26)20(32-15(3)25)19(12-31-14(2)24)35-22(23)34-17(5)27/h19-22H,7-13H2,1-6H3/t19-,20-,21+,22?,23+/m1/s1
InChIKeyMSYNONHMSXVWCE-XNMMWTQGSA-N
XLogP0.84
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate
CID 130425865
acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
CID 16683697
[(2R,3S,4S,5R)-5-acetamido-3,4,6-triacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
CID 54199195
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241412
[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241411
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 126647911

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate (CID 90443558) is [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate is CCCCOCCOC[C@@]1(OC(C)=O)C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate?
The InChIKey is MSYNONHMSXVWCE-XNMMWTQGSA-N. The full InChI is InChI=1S/C23H36O13/c1-7-8-9-29-10-11-30-13-23(36-18(6)28)21(33-16(4)26)20(32-15(3)25)19(12-31-14(2)24)35-22(23)34-17(5)27/h19-22H,7-13H2,1-6H3/t19-,20-,21+,22?,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate has a molecular weight of 520.53 g/mol, XLogP of 0.84, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 90443558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).