[(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C21H26O8 — CID 134931793

IUPAC[(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2cc3c(c(C(C)(C)C)c2O)OCO3)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O8/c1-11(22)25-9-17-15(28-12(2)23)7-6-14(29-17)13-8-16-20(27-10-26-16)18(19(13)24)21(3,4)5/h6-8,14-15,17,24H,9-10H2,1-5H3/t14-,15-,17+/m0/s1
InChIKeyZBWXFBUCRVOAHI-YQQAZPJKSA-N
MW406.43 g/mol
LogP2.91
Rot. Bonds4

About [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134931793) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134931793
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2cc3c(c(C(C)(C)C)c2O)OCO3)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O8/c1-11(22)25-9-17-15(28-12(2)23)7-6-14(29-17)13-8-16-20(27-10-26-16)18(19(13)24)21(3,4)5/h6-8,14-15,17,24H,9-10H2,1-5H3/t14-,15-,17+/m0/s1
InChIKeyZBWXFBUCRVOAHI-YQQAZPJKSA-N
XLogP2.91
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134931469
[(2R,3S,6S)-3-acetyloxy-6-(3-tert-butyl-4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10882973
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 162417152
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11833571
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134931793) is [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2cc3c(c(C(C)(C)C)c2O)OCO3)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ZBWXFBUCRVOAHI-YQQAZPJKSA-N. The full InChI is InChI=1S/C21H26O8/c1-11(22)25-9-17-15(28-12(2)23)7-6-14(29-17)13-8-16-20(27-10-26-16)18(19(13)24)21(3,4)5/h6-8,14-15,17,24H,9-10H2,1-5H3/t14-,15-,17+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 406.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-(7-tert-butyl-6-hydroxy-1,3-benzodioxol-5-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134931793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).