4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one

C27H30O5 — CID 163100343

IUPAC4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one
SMILESC[C@@H]1CCO[C@@H](CC(=O)CCc2ccc(O)c(OCc3ccc4cc(O)ccc4c3)c2)C1
InChIInChI=1S/C27H30O5/c1-18-10-11-31-25(12-18)16-24(29)7-3-19-4-9-26(30)27(14-19)32-17-20-2-5-22-15-23(28)8-6-21(22)13-20/h2,4-6,8-9,13-15,18,25,28,30H,3,7,10-12,16-17H2,1H3/t18-,25-/m1/s1
InChIKeyYDFRWBMJHZQBIQ-IQGLISFBSA-N
MW434.53 g/mol
LogP5.54
Rot. Bonds8

About 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one

4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one (PubChem CID 163100343) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one
PubChem CID163100343
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one
SMILESC[C@@H]1CCO[C@@H](CC(=O)CCc2ccc(O)c(OCc3ccc4cc(O)ccc4c3)c2)C1
InChIInChI=1S/C27H30O5/c1-18-10-11-31-25(12-18)16-24(29)7-3-19-4-9-26(30)27(14-19)32-17-20-2-5-22-15-23(28)8-6-21(22)13-20/h2,4-6,8-9,13-15,18,25,28,30H,3,7,10-12,16-17H2,1H3/t18-,25-/m1/s1
InChIKeyYDFRWBMJHZQBIQ-IQGLISFBSA-N
XLogP5.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one with MolForge

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Related Compounds

4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one
CID 163100342
1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one
CID 163099390
6-(oxetan-2-ylmethoxy)naphthalen-2-ol
CID 22482657
1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
CID 162826258
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 45094126
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one
CID 163069087
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;3-methyl-4-propan-2-ylphenol
CID 175307667
4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol
CID 57057624

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one?
The IUPAC name of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one (CID 163100343) is 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one.
What is the SMILES notation for 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one?
The canonical SMILES for 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one is C[C@@H]1CCO[C@@H](CC(=O)CCc2ccc(O)c(OCc3ccc4cc(O)ccc4c3)c2)C1.
What is the InChIKey of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one?
The InChIKey is YDFRWBMJHZQBIQ-IQGLISFBSA-N. The full InChI is InChI=1S/C27H30O5/c1-18-10-11-31-25(12-18)16-24(29)7-3-19-4-9-26(30)27(14-19)32-17-20-2-5-22-15-23(28)8-6-21(22)13-20/h2,4-6,8-9,13-15,18,25,28,30H,3,7,10-12,16-17H2,1H3/t18-,25-/m1/s1.
What are the key properties of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one?
4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one has a molecular weight of 434.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4R)-4-methyloxan-2-yl]butan-2-one is sourced from PubChem (CID 163100343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).