(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C42H40O11 — CID 10233925

IUPAC(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESC[C@@H]1OC(O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H40O11/c1-25-37(48-22-26-11-5-2-6-12-26)40(49-23-27-13-7-3-8-14-27)41(50-24-28-15-9-4-10-16-28)42(51-25)53-39-36(47)35-33(46)20-30(43)21-34(35)52-38(39)29-17-18-31(44)32(45)19-29/h2-21,25,37-46H,22-24H2,1H3/t25-,37-,38+,39-,40+,41+,42?/m0/s1
InChIKeyINHVWEHHCKYZGD-LJLDJHDSSA-N
MW720.77 g/mol
LogP6.71
Rot. Bonds12

About (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 10233925) has the molecular formula C42H40O11 and a molecular weight of 720.77 g/mol. Its IUPAC name is (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID10233925
Molecular FormulaC42H40O11
Molecular Weight720.77 g/mol
Exact Mass720.26
IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESC[C@@H]1OC(O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H40O11/c1-25-37(48-22-26-11-5-2-6-12-26)40(49-23-27-13-7-3-8-14-27)41(50-24-28-15-9-4-10-16-28)42(51-25)53-39-36(47)35-33(46)20-30(43)21-34(35)52-38(39)29-17-18-31(44)32(45)19-29/h2-21,25,37-46H,22-24H2,1H3/t25-,37-,38+,39-,40+,41+,42?/m0/s1
InChIKeyINHVWEHHCKYZGD-LJLDJHDSSA-N
XLogP6.71
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 24870909
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 59089825
(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162894815
[(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate
CID 162976402
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887296
(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887300
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 72551441
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887299
(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162994005
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 66895072
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 6453452
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,3-dihydrochromen-4-one
CID 162856250

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 10233925) is (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is C[C@@H]1OC(O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is INHVWEHHCKYZGD-LJLDJHDSSA-N. The full InChI is InChI=1S/C42H40O11/c1-25-37(48-22-26-11-5-2-6-12-26)40(49-23-27-13-7-3-8-14-27)41(50-24-28-15-9-4-10-16-28)42(51-25)53-39-36(47)35-33(46)20-30(43)21-34(35)52-38(39)29-17-18-31(44)32(45)19-29/h2-21,25,37-46H,22-24H2,1H3/t25-,37-,38+,39-,40+,41+,42?/m0/s1.
What are the key properties of (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 720.77 g/mol, XLogP of 6.71, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 10233925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).