[(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

C27H33BrO4 — CID 58340823

IUPAC[(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
SMILESCC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C27H33BrO4/c1-5-24-16(2)17(3)26(31-18(4)29)27(32-24)21-9-10-23(28)22(15-21)14-19-8-11-25-20(13-19)7-6-12-30-25/h8-11,13,15-17,24,26-27H,5-7,12,14H2,1-4H3/t16-,17-,24+,26+,27-/m0/s1
InChIKeyCDFDQCGWXYYZER-RFCHCJPFSA-N
MW501.46 g/mol
LogP6.42
Rot. Bonds5

About [(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

[(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 (PubChem CID 58340823) has the molecular formula C27H33BrO4 and a molecular weight of 501.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58340823
Molecular FormulaC27H33BrO4
Molecular Weight501.46 g/mol
Exact Mass500.16
IUPAC Name[(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
SMILESCC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C27H33BrO4/c1-5-24-16(2)17(3)26(31-18(4)29)27(32-24)21-9-10-23(28)22(15-21)14-19-8-11-25-20(13-19)7-6-12-30-25/h8-11,13,15-17,24,26-27H,5-7,12,14H2,1-4H3/t16-,17-,24+,26+,27-/m0/s1
InChIKeyCDFDQCGWXYYZER-RFCHCJPFSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
CID 158584088
[(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,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-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
(3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
CID 159227760
6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
CID 126595440
2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-ethylphenyl]-6-methoxyoxane-3,4,5-triol
CID 77142979
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148219

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is CDFDQCGWXYYZER-RFCHCJPFSA-N. The full InChI is InChI=1S/C27H33BrO4/c1-5-24-16(2)17(3)26(31-18(4)29)27(32-24)21-9-10-23(28)22(15-21)14-19-8-11-25-20(13-19)7-6-12-30-25/h8-11,13,15-17,24,26-27H,5-7,12,14H2,1-4H3/t16-,17-,24+,26+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 501.46 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58340823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).