[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate

C28H40O17 — CID 11050559

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-12(29)37-10-21-26(42-17(6)34)27(43-18(7)35)24(40-15(4)32)20(44-21)9-19-23(39-14(3)31)25(41-16(5)33)22(11-38-13(2)30)45-28(19)36-8/h19-28H,9-11H2,1-8H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m1/s1
InChIKeyBYNFUBVMXAEUOS-DXAUYPGISA-N
MW648.61 g/mol
LogP-0.08
Rot. Bonds12

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 11050559) has the molecular formula C28H40O17 and a molecular weight of 648.61 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID11050559
Molecular FormulaC28H40O17
Molecular Weight648.61 g/mol
Exact Mass648.23
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-12(29)37-10-21-26(42-17(6)34)27(43-18(7)35)24(40-15(4)32)20(44-21)9-19-23(39-14(3)31)25(41-16(5)33)22(11-38-13(2)30)45-28(19)36-8/h19-28H,9-11H2,1-8H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m1/s1
InChIKeyBYNFUBVMXAEUOS-DXAUYPGISA-N
XLogP-0.08
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
methyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]acetate
CID 101458194
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate (CID 11050559) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is BYNFUBVMXAEUOS-DXAUYPGISA-N. The full InChI is InChI=1S/C28H40O17/c1-12(29)37-10-21-26(42-17(6)34)27(43-18(7)35)24(40-15(4)32)20(44-21)9-19-23(39-14(3)31)25(41-16(5)33)22(11-38-13(2)30)45-28(19)36-8/h19-28H,9-11H2,1-8H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 648.61 g/mol, XLogP of -0.08, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11050559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).