2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol

C30H28O12 — CID 163411114

IUPAC2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c(C[C@H](O)C(c2ccc(O)c(O)c2)c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)c(O)c1
InChIInChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26?,27?,29?/m0/s1
InChIKeyAAOPKIFUFWCDQZ-XVAAJNIOSA-N
MW580.54 g/mol
LogP2.81
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 163411114) has the molecular formula C30H28O12 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID163411114
Molecular FormulaC30H28O12
Molecular Weight580.54 g/mol
Exact Mass580.16
IUPAC Name2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c(C[C@H](O)C(c2ccc(O)c(O)c2)c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)c(O)c1
InChIInChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26?,27?,29?/m0/s1
InChIKeyAAOPKIFUFWCDQZ-XVAAJNIOSA-N
XLogP2.81
TPSA231.76 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 52.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 163411114) is 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c(C[C@H](O)C(c2ccc(O)c(O)c2)c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is AAOPKIFUFWCDQZ-XVAAJNIOSA-N. The full InChI is InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26?,27?,29?/m0/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 580.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-8-[(2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163411114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).