3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol

C43H46O10 — CID 162823539

IUPAC3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC)cc3c2OCC(C2C(CCCOC)Oc4c(cc(OC)c5cc(O)ccc45)C2O)C3O)cc1O
InChIInChI=1S/C43H46O10/c1-5-23-17-31(24-8-6-9-27(44)15-24)25(18-36(23)46)14-26-16-29(50-3)20-33-40(47)35(22-52-42(26)33)39-37(10-7-13-49-2)53-43-30-12-11-28(45)19-32(30)38(51-4)21-34(43)41(39)48/h6,8-9,11-12,15-21,35,37,39-41,44-48H,5,7,10,13-14,22H2,1-4H3
InChIKeyVWANDUKKYFUCTL-UHFFFAOYSA-N
MW722.83 g/mol
LogP7.37
Rot. Bonds11

About 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol

3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol (PubChem CID 162823539) has the molecular formula C43H46O10 and a molecular weight of 722.83 g/mol. Its IUPAC name is 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol.

Molecular Properties

Compound Name3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
PubChem CID162823539
Molecular FormulaC43H46O10
Molecular Weight722.83 g/mol
Exact Mass722.31
IUPAC Name3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC)cc3c2OCC(C2C(CCCOC)Oc4c(cc(OC)c5cc(O)ccc45)C2O)C3O)cc1O
InChIInChI=1S/C43H46O10/c1-5-23-17-31(24-8-6-9-27(44)15-24)25(18-36(23)46)14-26-16-29(50-3)20-33-40(47)35(22-52-42(26)33)39-37(10-7-13-49-2)53-43-30-12-11-28(45)19-32(30)38(51-4)21-34(43)41(39)48/h6,8-9,11-12,15-21,35,37,39-41,44-48H,5,7,10,13-14,22H2,1-4H3
InChIKeyVWANDUKKYFUCTL-UHFFFAOYSA-N
XLogP7.37
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol with MolForge

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Related Compounds

Procyanidin B1
CID 11250133
Procyanidin B2
CID 122738
Procyanidin C1
CID 169853
Procyanidin B3
CID 146798
Procyanidin B
CID 130556
Vitisin A
CID 16131430
Procyanidin B4
CID 147299
Cinnamtannin A3
CID 16129741
Cinnamtannin A2
CID 16130899
Epicatechin-(4beta-8)-epicatechin-(4beta-6)-epicatechin
CID 14237653
Arecatannin A1
CID 13752000
Cirrhopetalanthin
CID 9982511

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
The IUPAC name of 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol (CID 162823539) is 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol.
What is the SMILES notation for 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
The canonical SMILES for 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol is CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC)cc3c2OCC(C2C(CCCOC)Oc4c(cc(OC)c5cc(O)ccc45)C2O)C3O)cc1O.
What is the InChIKey of 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
The InChIKey is VWANDUKKYFUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O10/c1-5-23-17-31(24-8-6-9-27(44)15-24)25(18-36(23)46)14-26-16-29(50-3)20-33-40(47)35(22-52-42(26)33)39-37(10-7-13-49-2)53-43-30-12-11-28(45)19-32(30)38(51-4)21-34(43)41(39)48/h6,8-9,11-12,15-21,35,37,39-41,44-48H,5,7,10,13-14,22H2,1-4H3.
What are the key properties of 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol?
3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol has a molecular weight of 722.83 g/mol, XLogP of 7.37, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol is sourced from PubChem (CID 162823539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).