tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate

C28H36O8 — CID 123872537

IUPACtert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate
SMILESCCc1ccc(C2CC(O)C(O)C(COC(=O)OC(C)(C)C)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C28H36O8/c1-5-18-7-8-19(14-20(18)12-17-6-9-22-24(13-17)33-11-10-32-22)23-15-21(29)26(30)25(35-23)16-34-27(31)36-28(2,3)4/h6-9,13-14,21,23,25-26,29-30H,5,10-12,15-16H2,1-4H3
InChIKeyACPGKNVUZFTPFZ-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate

tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate (PubChem CID 123872537) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate
PubChem CID123872537
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Nametert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate
SMILESCCc1ccc(C2CC(O)C(O)C(COC(=O)OC(C)(C)C)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C28H36O8/c1-5-18-7-8-19(14-20(18)12-17-6-9-22-24(13-17)33-11-10-32-22)23-15-21(29)26(30)25(35-23)16-34-27(31)36-28(2,3)4/h6-9,13-14,21,23,25-26,29-30H,5,10-12,15-16H2,1-4H3
InChIKeyACPGKNVUZFTPFZ-UHFFFAOYSA-N
XLogP4.11
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 70907144
[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate
CID 123760559
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
[6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl ethyl carbonate
CID 123803066
[(2R,4S,5R,6S)-5-acetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595404
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4R,5R,6S)-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 161253256
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol
CID 123605288
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
CID 155131425
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
CID 123223286
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
CID 144801640
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 52913409
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 67115857

Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate (CID 123872537) is tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate is CCc1ccc(C2CC(O)C(O)C(COC(=O)OC(C)(C)C)O2)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate?
The InChIKey is ACPGKNVUZFTPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-5-18-7-8-19(14-20(18)12-17-6-9-22-24(13-17)33-11-10-32-22)23-15-21(29)26(30)25(35-23)16-34-27(31)36-28(2,3)4/h6-9,13-14,21,23,25-26,29-30H,5,10-12,15-16H2,1-4H3.
What are the key properties of tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate?
tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate has a molecular weight of 500.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 123872537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).