(3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one

C29H34O4 — CID 10742034

IUPAC(3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one
SMILESCOc1ccc(CO[C@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C29H34O4/c1-32-28-17-14-25(15-18-28)22-33-29(19-13-24-10-6-3-7-11-24)21-27(31)20-26(30)16-12-23-8-4-2-5-9-23/h2-11,14-15,17-18,26,29-30H,12-13,16,19-22H2,1H3/t26-,29-/m1/s1
InChIKeyQNTIXYROPGVWIB-GGXMVOPNSA-N
MW446.59 g/mol
LogP5.56
Rot. Bonds14

About (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one

(3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one (PubChem CID 10742034) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one.

Molecular Properties

Compound Name(3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one
PubChem CID10742034
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name(3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one
SMILESCOc1ccc(CO[C@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C29H34O4/c1-32-28-17-14-25(15-18-28)22-33-29(19-13-24-10-6-3-7-11-24)21-27(31)20-26(30)16-12-23-8-4-2-5-9-23/h2-11,14-15,17-18,26,29-30H,12-13,16,19-22H2,1H3/t26-,29-/m1/s1
InChIKeyQNTIXYROPGVWIB-GGXMVOPNSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Anisyl phenylacetate
CID 7599
4,4'-Dimethoxybenzoin
CID 95415
1-(3,4-Dimethoxyphenyl)-5-hydroxydodecan-3-one
CID 86217089
(S)-3-[4-(3,3-Diphenyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
CID 44321440
(S)-3-{4-[3,3-Bis-(4-methoxy-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321463
1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one
CID 56776297
5-Hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-3-p-tolyl-5H-furan-2-one
CID 10047521
5-Hydroxy-4-(4-methoxy-benzyl)-3,5-bis-(4-methoxy-phenyl)-5H-furan-2-one
CID 10410546
3-[4-[[3-(2,6-Dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid
CID 23082877
3-Ethoxy-3-[4-(2-methyl-benzyloxy)-phenyl]-propionic acid
CID 45107307
3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid
CID 51349861
3-(4-{[3-(4-Methylphenoxy)benzyl]oxy}phenyl)propanoic acid
CID 51349992

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one?
The IUPAC name of (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one (CID 10742034) is (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one.
What is the SMILES notation for (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one?
The canonical SMILES for (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one is COc1ccc(CO[C@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccccc2)cc1.
What is the InChIKey of (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one?
The InChIKey is QNTIXYROPGVWIB-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H34O4/c1-32-28-17-14-25(15-18-28)22-33-29(19-13-24-10-6-3-7-11-24)21-27(31)20-26(30)16-12-23-8-4-2-5-9-23/h2-11,14-15,17-18,26,29-30H,12-13,16,19-22H2,1H3/t26-,29-/m1/s1.
What are the key properties of (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one?
(3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one has a molecular weight of 446.59 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-1,9-diphenylnonan-5-one is sourced from PubChem (CID 10742034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).