[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate

C24H36O13 — CID 177164033

IUPAC[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC[C@H]2O[C@@H](C)C[C@@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H36O13/c1-12-9-19(33-14(3)26)23(35-16(5)28)18(32-12)7-8-30-22-10-20(34-15(4)27)24(36-17(6)29)21(37-22)11-31-13(2)25/h12,18-24H,7-11H2,1-6H3/t12-,18+,19+,20+,21+,22+,23-,24+/m0/s1
InChIKeyKRCUMHBYFFVTFW-PGWQEXQBSA-N
MW532.54 g/mol
LogP0.98
Rot. Bonds10

About [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 177164033) has the molecular formula C24H36O13 and a molecular weight of 532.54 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
PubChem CID177164033
Molecular FormulaC24H36O13
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC[C@H]2O[C@@H](C)C[C@@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H36O13/c1-12-9-19(33-14(3)26)23(35-16(5)28)18(32-12)7-8-30-22-10-20(34-15(4)27)24(36-17(6)29)21(37-22)11-31-13(2)25/h12,18-24H,7-11H2,1-6H3/t12-,18+,19+,20+,21+,22+,23-,24+/m0/s1
InChIKeyKRCUMHBYFFVTFW-PGWQEXQBSA-N
XLogP0.98
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 126615461
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate (CID 177164033) is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC[C@H]2O[C@@H](C)C[C@@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is KRCUMHBYFFVTFW-PGWQEXQBSA-N. The full InChI is InChI=1S/C24H36O13/c1-12-9-19(33-14(3)26)23(35-16(5)28)18(32-12)7-8-30-22-10-20(34-15(4)27)24(36-17(6)29)21(37-22)11-31-13(2)25/h12,18-24H,7-11H2,1-6H3/t12-,18+,19+,20+,21+,22+,23-,24+/m0/s1.
What are the key properties of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 532.54 g/mol, XLogP of 0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 177164033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).