[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate

C27H31BrO7 — CID 58340777

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C27H31BrO7/c1-5-22-25(33-16(3)29)15(2)26(34-17(4)30)27(35-22)19-7-8-21(28)20(14-19)12-18-6-9-23-24(13-18)32-11-10-31-23/h6-9,13-15,22,25-27H,5,10-12H2,1-4H3/t15-,22+,25-,26+,27-/m0/s1
InChIKeyASNUNNMNDLTVFE-XKMNSAFGSA-N
MW547.44 g/mol
LogP5.16
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate (PubChem CID 58340777) has the molecular formula C27H31BrO7 and a molecular weight of 547.44 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
PubChem CID58340777
Molecular FormulaC27H31BrO7
Molecular Weight547.44 g/mol
Exact Mass546.13
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C27H31BrO7/c1-5-22-25(33-16(3)29)15(2)26(34-17(4)30)27(35-22)19-7-8-21(28)20(14-19)12-18-6-9-23-24(13-18)32-11-10-31-23/h6-9,13-15,22,25-27H,5,10-12H2,1-4H3/t15-,22+,25-,26+,27-/m0/s1
InChIKeyASNUNNMNDLTVFE-XKMNSAFGSA-N
XLogP5.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(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
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595644
[(2S,3R,4S,5S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340823
[(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
[(2S,3R,4S,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340766
[(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
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 118873735
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
CID 126549195
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate (CID 58340777) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate is CC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?
The InChIKey is ASNUNNMNDLTVFE-XKMNSAFGSA-N. The full InChI is InChI=1S/C27H31BrO7/c1-5-22-25(33-16(3)29)15(2)26(34-17(4)30)27(35-22)19-7-8-21(28)20(14-19)12-18-6-9-23-24(13-18)32-11-10-31-23/h6-9,13-15,22,25-27H,5,10-12H2,1-4H3/t15-,22+,25-,26+,27-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate has a molecular weight of 547.44 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 58340777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).