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

C20H34O8 — CID 100922214

IUPAC[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H34O8/c1-5-6-7-8-9-10-11-24-19-12-17(26-15(3)22)20(27-16(4)23)18(28-19)13-25-14(2)21/h17-20H,5-13H2,1-4H3/t17-,18-,19+,20-/m1/s1
InChIKeyZFKHLILOFINGAV-YSTOQKLRSA-N
MW402.48 g/mol
LogP2.90
Rot. Bonds12

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

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate (PubChem CID 100922214) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
PubChem CID100922214
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H34O8/c1-5-6-7-8-9-10-11-24-19-12-17(26-15(3)22)20(27-16(4)23)18(28-19)13-25-14(2)21/h17-20H,5-13H2,1-4H3/t17-,18-,19+,20-/m1/s1
InChIKeyZFKHLILOFINGAV-YSTOQKLRSA-N
XLogP2.90
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
[(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,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
[(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
[(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
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 126615461

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate (CID 100922214) is [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate is CCCCCCCCO[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
The InChIKey is ZFKHLILOFINGAV-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H34O8/c1-5-6-7-8-9-10-11-24-19-12-17(26-15(3)22)20(27-16(4)23)18(28-19)13-25-14(2)21/h17-20H,5-13H2,1-4H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate has a molecular weight of 402.48 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 100922214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).