[(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

C27H28O6S — CID 15452493

IUPAC[(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@@H](SCc3ccccc3)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C27H28O6S/c1-17(28)32-26-23(19-10-12-20(29-2)13-11-19)33-24-21(14-15-22(30-3)25(24)31-4)27(26)34-16-18-8-6-5-7-9-18/h5-15,23,26-27H,16H2,1-4H3/t23-,26+,27-/m1/s1
InChIKeySDJJHUZEFCXECM-DURWQBQJSA-N
MW480.58 g/mol
LogP5.75
Rot. Bonds8

About [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 15452493) has the molecular formula C27H28O6S and a molecular weight of 480.58 g/mol. Its IUPAC name is [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID15452493
Molecular FormulaC27H28O6S
Molecular Weight480.58 g/mol
Exact Mass480.16
IUPAC Name[(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@@H](SCc3ccccc3)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C27H28O6S/c1-17(28)32-26-23(19-10-12-20(29-2)13-11-19)33-24-21(14-15-22(30-3)25(24)31-4)27(26)34-16-18-8-6-5-7-9-18/h5-15,23,26-27H,16H2,1-4H3/t23-,26+,27-/m1/s1
InChIKeySDJJHUZEFCXECM-DURWQBQJSA-N
XLogP5.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S)-4-[[(2R,3R,4R)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-4-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 163011084
(2R,3R,4R)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 11002087
methyl (2S,3S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene-8-carboxylate
CID 162971324
2-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 101113332
[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162938980
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
(3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl) acetate
CID 162955763
[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162868665
2-benzylsulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3698274
1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione
CID 101399116
[(2R,3R)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10756490
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (CID 15452493) is [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc([C@H]2Oc3c(ccc(OC)c3OC)[C@@H](SCc3ccccc3)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is SDJJHUZEFCXECM-DURWQBQJSA-N. The full InChI is InChI=1S/C27H28O6S/c1-17(28)32-26-23(19-10-12-20(29-2)13-11-19)33-24-21(14-15-22(30-3)25(24)31-4)27(26)34-16-18-8-6-5-7-9-18/h5-15,23,26-27H,16H2,1-4H3/t23-,26+,27-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 480.58 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-benzylsulfanyl-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 15452493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).