(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C37H32O14S — CID 162881597

IUPAC(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2SCc1ccccc1
InChIInChI=1S/C37H32O14S/c38-17-10-18(39)26-25(11-17)50-34(15-6-21(42)30(46)22(43)7-15)32(48)29(26)27-19(40)12-20(41)28-36(27)51-35(16-8-23(44)31(47)24(45)9-16)33(49)37(28)52-13-14-4-2-1-3-5-14/h1-12,29,32-35,37-49H,13H2/t29-,32-,33-,34-,35-,37+/m1/s1
InChIKeyMHDXEEOQVCHYHL-VGQRUFPUSA-N
MW732.72 g/mol
LogP4.84
Rot. Bonds6

About (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 162881597) has the molecular formula C37H32O14S and a molecular weight of 732.72 g/mol. Its IUPAC name is (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID162881597
Molecular FormulaC37H32O14S
Molecular Weight732.72 g/mol
Exact Mass732.15
IUPAC Name(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2SCc1ccccc1
InChIInChI=1S/C37H32O14S/c38-17-10-18(39)26-25(11-17)50-34(15-6-21(42)30(46)22(43)7-15)32(48)29(26)27-19(40)12-20(41)28-36(27)51-35(16-8-23(44)31(47)24(45)9-16)33(49)37(28)52-13-14-4-2-1-3-5-14/h1-12,29,32-35,37-49H,13H2/t29-,32-,33-,34-,35-,37+/m1/s1
InChIKeyMHDXEEOQVCHYHL-VGQRUFPUSA-N
XLogP4.84
TPSA261.22 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.72
LogP ≤ 54.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol with MolForge

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Related Compounds

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Procyanidin B3
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Procyanidin
CID 107876
Cinnamtannin B1
CID 475277
Proanthocyanidin A1
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Procyanidin B
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Procyanidin A2
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Procyanidin B4
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Cinnamtannin A3
CID 16129741
Cinnamtannin A2
CID 16130899

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 162881597) is (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2SCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is MHDXEEOQVCHYHL-VGQRUFPUSA-N. The full InChI is InChI=1S/C37H32O14S/c38-17-10-18(39)26-25(11-17)50-34(15-6-21(42)30(46)22(43)7-15)32(48)29(26)27-19(40)12-20(41)28-36(27)51-35(16-8-23(44)31(47)24(45)9-16)33(49)37(28)52-13-14-4-2-1-3-5-14/h1-12,29,32-35,37-49H,13H2/t29-,32-,33-,34-,35-,37+/m1/s1.
What are the key properties of (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 732.72 g/mol, XLogP of 4.84, 6 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 162881597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).