[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

C31H36O11 — CID 10531369

IUPAC[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1cc(OC)c([C@H]2c3c(OC)cc(OC)cc3O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)c(OC)c1
InChIInChI=1S/C31H36O11/c1-16(32)41-31-28(26-20(35-4)12-18(33-2)13-21(26)36-5)27-22(37-6)14-19(34-3)15-23(27)42-29(31)17-10-24(38-7)30(40-9)25(11-17)39-8/h10-15,28-29,31H,1-9H3/t28-,29-,31-/m0/s1
InChIKeyLIAUUBIOACSWIH-QMOZSOIISA-N
MW584.62 g/mol
LogP4.95
Rot. Bonds11

About [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 10531369) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID10531369
Molecular FormulaC31H36O11
Molecular Weight584.62 g/mol
Exact Mass584.23
IUPAC Name[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1cc(OC)c([C@H]2c3c(OC)cc(OC)cc3O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)c(OC)c1
InChIInChI=1S/C31H36O11/c1-16(32)41-31-28(26-20(35-4)12-18(33-2)13-21(26)36-5)27-22(37-6)14-19(34-3)15-23(27)42-29(31)17-10-24(38-7)30(40-9)25(11-17)39-8/h10-15,28-29,31H,1-9H3/t28-,29-,31-/m0/s1
InChIKeyLIAUUBIOACSWIH-QMOZSOIISA-N
XLogP4.95
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate with MolForge

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Related Compounds

[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
CID 10554392
[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
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
(4S)-5,7-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540112
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 122179373
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
CID 56846842
[(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
[(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 122179388
[2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 163055685
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
[(2R,3R)-5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 139249204
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (CID 10531369) is [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is COc1cc(OC)c([C@H]2c3c(OC)cc(OC)cc3O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)c(OC)c1.
What is the InChIKey of [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is LIAUUBIOACSWIH-QMOZSOIISA-N. The full InChI is InChI=1S/C31H36O11/c1-16(32)41-31-28(26-20(35-4)12-18(33-2)13-21(26)36-5)27-22(37-6)14-19(34-3)15-23(27)42-29(31)17-10-24(38-7)30(40-9)25(11-17)39-8/h10-15,28-29,31H,1-9H3/t28-,29-,31-/m0/s1.
What are the key properties of [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 584.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 10531369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).