1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one

C42H50O8 — CID 127052219

IUPAC1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one
SMILESO=C(CCCCCCCCc1cc(O)c(O)cc1-c1ccc(O)c(C(=O)CCCCCCCCc2ccccc2)c1O)c1c(O)cccc1O
InChIInChI=1S/C42H50O8/c43-33(40-34(44)23-16-24-35(40)45)21-14-7-4-2-6-13-20-30-27-38(48)39(49)28-32(30)31-25-26-37(47)41(42(31)50)36(46)22-15-8-3-1-5-10-17-29-18-11-9-12-19-29/h9,11-12,16,18-19,23-28,44-45,47-50H,1-8,10,13-15,17,20-22H2
InChIKeyUFSHFPYNWSGTKQ-UHFFFAOYSA-N
MW682.85 g/mol
LogP9.90
Rot. Bonds21

About 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one

1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one (PubChem CID 127052219) has the molecular formula C42H50O8 and a molecular weight of 682.85 g/mol. Its IUPAC name is 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one.

Molecular Properties

Compound Name1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one
PubChem CID127052219
Molecular FormulaC42H50O8
Molecular Weight682.85 g/mol
Exact Mass682.35
IUPAC Name1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one
SMILESO=C(CCCCCCCCc1cc(O)c(O)cc1-c1ccc(O)c(C(=O)CCCCCCCCc2ccccc2)c1O)c1c(O)cccc1O
InChIInChI=1S/C42H50O8/c43-33(40-34(44)23-16-24-35(40)45)21-14-7-4-2-6-13-20-30-27-38(48)39(49)28-32(30)31-25-26-37(47)41(42(31)50)36(46)22-15-8-3-1-5-10-17-29-18-11-9-12-19-29/h9,11-12,16,18-19,23-28,44-45,47-50H,1-8,10,13-15,17,20-22H2
InChIKeyUFSHFPYNWSGTKQ-UHFFFAOYSA-N
XLogP9.90
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 59.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dihydroxyphenyl)-4-phenylbutan-1-one
CID 140936056
11-(2-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)undecan-1-one
CID 11234557
potassium 15-phenylpentadecanoate
CID 23717018
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
CID 166545050
1-(3-hydroxyphenyl)-12-phenyldodecan-2-one
CID 86118623
2-(12-phenyldodecyl)phenol
CID 70505621
15-phenylpentadecanoic acid
CID 2737151
1-[2,6-dihydroxy-4-(hydroxymethyl)-3-methylphenyl]-3-phenylpropan-1-one
CID 58663400
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
1-(2,6-dihydroxyphenyl)-4-(1H-indol-3-yl)butan-1-one
CID 149029934
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one?
The IUPAC name of 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one (CID 127052219) is 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one.
What is the SMILES notation for 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one?
The canonical SMILES for 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one is O=C(CCCCCCCCc1cc(O)c(O)cc1-c1ccc(O)c(C(=O)CCCCCCCCc2ccccc2)c1O)c1c(O)cccc1O.
What is the InChIKey of 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one?
The InChIKey is UFSHFPYNWSGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O8/c43-33(40-34(44)23-16-24-35(40)45)21-14-7-4-2-6-13-20-30-27-38(48)39(49)28-32(30)31-25-26-37(47)41(42(31)50)36(46)22-15-8-3-1-5-10-17-29-18-11-9-12-19-29/h9,11-12,16,18-19,23-28,44-45,47-50H,1-8,10,13-15,17,20-22H2.
What are the key properties of 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one?
1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one has a molecular weight of 682.85 g/mol, XLogP of 9.90, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-2,6-dihydroxyphenyl]-9-phenylnonan-1-one is sourced from PubChem (CID 127052219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).