[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C25H34O15 — CID 134974788

IUPAC[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C(OC(C)=O)=CO[C@@H]2COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O15/c1-11-21(36-15(5)29)23(37-16(6)30)20(9-33-13(3)27)39-25(11)40-22-18(8-32-12(2)26)34-10-19(35-14(4)28)24(22)38-17(7)31/h10-11,18,20-25H,8-9H2,1-7H3/t11-,18-,20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyRKKFMGQXQHHDER-HJRHSKQJSA-N
MW574.53 g/mol
LogP0.46
Rot. Bonds10

About [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134974788) has the molecular formula C25H34O15 and a molecular weight of 574.53 g/mol. Its IUPAC name is [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134974788
Molecular FormulaC25H34O15
Molecular Weight574.53 g/mol
Exact Mass574.19
IUPAC Name[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C(OC(C)=O)=CO[C@@H]2COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O15/c1-11-21(36-15(5)29)23(37-16(6)30)20(9-33-13(3)27)39-25(11)40-22-18(8-32-12(2)26)34-10-19(35-14(4)28)24(22)38-17(7)31/h10-11,18,20-25H,8-9H2,1-7H3/t11-,18-,20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyRKKFMGQXQHHDER-HJRHSKQJSA-N
XLogP0.46
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123634174
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 15236161
[(3S,4R,6S)-3,4-diacetyloxy-6-(1-adamantyloxy)-5-methyloxan-2-yl]methyl acetate
CID 91350098
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(3S,4S,6S)-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 146027483
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 134974788) is [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C(OC(C)=O)=CO[C@@H]2COC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is RKKFMGQXQHHDER-HJRHSKQJSA-N. The full InChI is InChI=1S/C25H34O15/c1-11-21(36-15(5)29)23(37-16(6)30)20(9-33-13(3)27)39-25(11)40-22-18(8-32-12(2)26)34-10-19(35-14(4)28)24(22)38-17(7)31/h10-11,18,20-25H,8-9H2,1-7H3/t11-,18-,20-,21-,22-,23-,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 574.53 g/mol, XLogP of 0.46, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134974788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).