[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C20H32O8 — CID 25170303

IUPAC[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C=C1OC(C)=O
InChIInChI=1S/C20H32O8/c1-5-6-7-8-9-10-11-24-20-18(27-16(4)23)12-17(26-15(3)22)19(28-20)13-25-14(2)21/h12,17,19-20H,5-11,13H2,1-4H3/t17-,19+,20-/m0/s1
InChIKeyRFBWGGKSAYKIHS-SXLOBPIMSA-N
MW400.47 g/mol
LogP3.03
Rot. Bonds12

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

[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 25170303) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID25170303
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C=C1OC(C)=O
InChIInChI=1S/C20H32O8/c1-5-6-7-8-9-10-11-24-20-18(27-16(4)23)12-17(26-15(3)22)19(28-20)13-25-14(2)21/h12,17,19-20H,5-11,13H2,1-4H3/t17-,19+,20-/m0/s1
InChIKeyRFBWGGKSAYKIHS-SXLOBPIMSA-N
XLogP3.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.03
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

[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate
CID 155454380
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164666
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 25170303) is [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C=C1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is RFBWGGKSAYKIHS-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H32O8/c1-5-6-7-8-9-10-11-24-20-18(27-16(4)23)12-17(26-15(3)22)19(28-20)13-25-14(2)21/h12,17,19-20H,5-11,13H2,1-4H3/t17-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 400.47 g/mol, XLogP of 3.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 25170303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).