[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate

C22H40O6 — CID 102214811

IUPAC[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
SMILESCCCCCCCCCCCCO[C@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-12-13-14-15-25-21-16-20(27-18(3)23)22(17(2)26-21)28-19(4)24/h17,20-22H,5-16H2,1-4H3/t17-,20-,21+,22-/m0/s1
InChIKeyAMTGDOGQGURFCD-MVWVFHAYSA-N
MW400.56 g/mol
LogP4.92
Rot. Bonds14

About [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate

[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate (PubChem CID 102214811) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
PubChem CID102214811
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
SMILESCCCCCCCCCCCCO[C@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-12-13-14-15-25-21-16-20(27-18(3)23)22(17(2)26-21)28-19(4)24/h17,20-22H,5-16H2,1-4H3/t17-,20-,21+,22-/m0/s1
InChIKeyAMTGDOGQGURFCD-MVWVFHAYSA-N
XLogP4.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
triethyl-[(2S,3S,4S,6S)-6-heptoxy-2-methyl-3-triethylsilyloxyoxan-4-yl]oxysilane
CID 101239114
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 90360142
[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 163076646

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate (CID 102214811) is [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate is CCCCCCCCCCCCO[C@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate?
The InChIKey is AMTGDOGQGURFCD-MVWVFHAYSA-N. The full InChI is InChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-12-13-14-15-25-21-16-20(27-18(3)23)22(17(2)26-21)28-19(4)24/h17,20-22H,5-16H2,1-4H3/t17-,20-,21+,22-/m0/s1.
What are the key properties of [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate?
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate has a molecular weight of 400.56 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 102214811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).