(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one

C34H52O5 — CID 16741936

IUPAC(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
SMILESCCCCCCCCCCCCC[C@H](C[C@H](O)CC(=O)CCc1ccc(O)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C34H52O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(39-27-29-18-23-33(38-2)24-19-29)26-32(37)25-31(36)22-17-28-15-20-30(35)21-16-28/h15-16,18-21,23-24,32,34-35,37H,3-14,17,22,25-27H2,1-2H3/t32-,34-/m1/s1
InChIKeyJSAXXGRSFJRPMF-ZFEZZJPFSA-N
MW540.79 g/mol
LogP8.33
Rot. Bonds23

About (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one

(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one (PubChem CID 16741936) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one.

Molecular Properties

Compound Name(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
PubChem CID16741936
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Name(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
SMILESCCCCCCCCCCCCC[C@H](C[C@H](O)CC(=O)CCc1ccc(O)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C34H52O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(39-27-29-18-23-33(38-2)24-19-29)26-32(37)25-31(36)22-17-28-15-20-30(35)21-16-28/h15-16,18-21,23-24,32,34-35,37H,3-14,17,22,25-27H2,1-2H3/t32-,34-/m1/s1
InChIKeyJSAXXGRSFJRPMF-ZFEZZJPFSA-N
XLogP8.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
CID 11964340
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
(3R,5R)-1-(4-methoxyphenyl)undecane-3,5-diol
CID 154712075
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one?
The IUPAC name of (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one (CID 16741936) is (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one.
What is the SMILES notation for (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one?
The canonical SMILES for (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one is CCCCCCCCCCCCC[C@H](C[C@H](O)CC(=O)CCc1ccc(O)cc1)OCc1ccc(OC)cc1.
What is the InChIKey of (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one?
The InChIKey is JSAXXGRSFJRPMF-ZFEZZJPFSA-N. The full InChI is InChI=1S/C34H52O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-34(39-27-29-18-23-33(38-2)24-19-29)26-32(37)25-31(36)22-17-28-15-20-30(35)21-16-28/h15-16,18-21,23-24,32,34-35,37H,3-14,17,22,25-27H2,1-2H3/t32-,34-/m1/s1.
What are the key properties of (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one?
(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one has a molecular weight of 540.79 g/mol, XLogP of 8.33, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one is sourced from PubChem (CID 16741936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).