[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C24H34O6 — CID 134931469

IUPAC[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccc(C(C)(C)C)c(C(C)(C)C)c2O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C24H34O6/c1-14(25)28-13-20-19(29-15(2)26)12-11-18(30-20)16-9-10-17(23(3,4)5)21(22(16)27)24(6,7)8/h9-12,18-20,27H,13H2,1-8H3/t18-,19-,20+/m0/s1
InChIKeyXDCFZKJSZHNABO-SLFFLAALSA-N
MW418.53 g/mol
LogP4.48
Rot. Bonds4

About [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134931469) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134931469
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2ccc(C(C)(C)C)c(C(C)(C)C)c2O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C24H34O6/c1-14(25)28-13-20-19(29-15(2)26)12-11-18(30-20)16-9-10-17(23(3,4)5)21(22(16)27)24(6,7)8/h9-12,18-20,27H,13H2,1-8H3/t18-,19-,20+/m0/s1
InChIKeyXDCFZKJSZHNABO-SLFFLAALSA-N
XLogP4.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 144652849
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
(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)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2R,3S)-3-acetyloxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 118052431
[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 162417152

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134931469) is [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2ccc(C(C)(C)C)c(C(C)(C)C)c2O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is XDCFZKJSZHNABO-SLFFLAALSA-N. The full InChI is InChI=1S/C24H34O6/c1-14(25)28-13-20-19(29-15(2)26)12-11-18(30-20)16-9-10-17(23(3,4)5)21(22(16)27)24(6,7)8/h9-12,18-20,27H,13H2,1-8H3/t18-,19-,20+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 418.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-(3,4-ditert-butyl-2-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134931469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).