(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one

C21H22O8 — CID 162833339

IUPAC(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c2c(c(OC)c1OC)O[C@@H](C=Cc1cc(O)cc(O)c1)[C@@H](C)C2=O
InChIInChI=1S/C21H22O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-10,14,22-23,25H,1-4H3/t10-,14+/m1/s1
InChIKeyMVDJDLPTMMKTRL-YGRLFVJLSA-N
MW402.40 g/mol
LogP3.12
Rot. Bonds5

About (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one

(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one (PubChem CID 162833339) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one
PubChem CID162833339
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c2c(c(OC)c1OC)O[C@@H](C=Cc1cc(O)cc(O)c1)[C@@H](C)C2=O
InChIInChI=1S/C21H22O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-10,14,22-23,25H,1-4H3/t10-,14+/m1/s1
InChIKeyMVDJDLPTMMKTRL-YGRLFVJLSA-N
XLogP3.12
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one (CID 162833339) is (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one is COc1c(O)c2c(c(OC)c1OC)O[C@@H](C=Cc1cc(O)cc(O)c1)[C@@H](C)C2=O.
What is the InChIKey of (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one?
The InChIKey is MVDJDLPTMMKTRL-YGRLFVJLSA-N. The full InChI is InChI=1S/C21H22O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-10,14,22-23,25H,1-4H3/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one?
(2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one has a molecular weight of 402.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162833339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).