7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

C23H26O9 — CID 137333799

IUPAC7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)c2c(c1OC)OC(c1ccccc1)CC2=O
InChIInChI=1S/C23H26O9/c1-11-18(25)19(26)20(27)23(30-11)32-15-10-16(28-2)21(29-3)22-17(15)13(24)9-14(31-22)12-7-5-4-6-8-12/h4-8,10-11,14,18-20,23,25-27H,9H2,1-3H3/t11?,14?,18-,19-,20?,23-/m0/s1
InChIKeyVPGZAAVNFQFLSM-KFPSXWOYSA-N
MW446.45 g/mol
LogP1.62
Rot. Bonds5

About 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 137333799) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID137333799
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)c2c(c1OC)OC(c1ccccc1)CC2=O
InChIInChI=1S/C23H26O9/c1-11-18(25)19(26)20(27)23(30-11)32-15-10-16(28-2)21(29-3)22-17(15)13(24)9-14(31-22)12-7-5-4-6-8-12/h4-8,10-11,14,18-20,23,25-27H,9H2,1-3H3/t11?,14?,18-,19-,20?,23-/m0/s1
InChIKeyVPGZAAVNFQFLSM-KFPSXWOYSA-N
XLogP1.62
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

7-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 67187397
(2S)-2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163028727
(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 132987788
(2S)-5,7-dimethoxy-8-(methoxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162807777
5-hydroxy-6,7-dimethoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 85135921
5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939
(2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607919
8-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25068595
(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one
CID 98050771
(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162925810
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
CID 73152388
methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163062723

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 137333799) is 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1cc(O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)c2c(c1OC)OC(c1ccccc1)CC2=O.
What is the InChIKey of 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is VPGZAAVNFQFLSM-KFPSXWOYSA-N. The full InChI is InChI=1S/C23H26O9/c1-11-18(25)19(26)20(27)23(30-11)32-15-10-16(28-2)21(29-3)22-17(15)13(24)9-14(31-22)12-7-5-4-6-8-12/h4-8,10-11,14,18-20,23,25-27H,9H2,1-3H3/t11?,14?,18-,19-,20?,23-/m0/s1.
What are the key properties of 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one?
7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 446.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 137333799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).