[(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

C29H36O7 — CID 126595404

IUPAC[(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
SMILESCCc1ccc([C@@H]2O[C@H](CC)C(OC(C)=O)[C@H](C)[C@H]2OC(C)=O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H36O7/c1-6-21-9-10-22(16-23(21)14-20-8-11-25-26(15-20)33-13-12-32-25)29-28(35-19(5)31)17(3)27(34-18(4)30)24(7-2)36-29/h8-11,15-17,24,27-29H,6-7,12-14H2,1-5H3/t17-,24+,27?,28+,29-/m0/s1
InChIKeyZGNVXVLENXZSEC-VQGVDLRPSA-N
MW496.60 g/mol
LogP4.96
Rot. Bonds7

About [(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

[(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 (PubChem CID 126595404) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126595404
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name[(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
SMILESCCc1ccc([C@@H]2O[C@H](CC)C(OC(C)=O)[C@H](C)[C@H]2OC(C)=O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H36O7/c1-6-21-9-10-22(16-23(21)14-20-8-11-25-26(15-20)33-13-12-32-25)29-28(35-19(5)31)17(3)27(34-18(4)30)24(7-2)36-29/h8-11,15-17,24,27-29H,6-7,12-14H2,1-5H3/t17-,24+,27?,28+,29-/m0/s1
InChIKeyZGNVXVLENXZSEC-VQGVDLRPSA-N
XLogP4.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 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
[(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-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340766
[(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
[(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
[(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
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
CID 123223286
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1ccc([C@@H]2O[C@H](CC)C(OC(C)=O)[C@H](C)[C@H]2OC(C)=O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of [(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?
The InChIKey is ZGNVXVLENXZSEC-VQGVDLRPSA-N. The full InChI is InChI=1S/C29H36O7/c1-6-21-9-10-22(16-23(21)14-20-8-11-25-26(15-20)33-13-12-32-25)29-28(35-19(5)31)17(3)27(34-18(4)30)24(7-2)36-29/h8-11,15-17,24,27-29H,6-7,12-14H2,1-5H3/t17-,24+,27?,28+,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 496.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126595404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).