(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one

C32H46O5 — CID 161483364

IUPAC(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
SMILESCC(C)[C@H](C(=O)CCCOCCOCCOCCCC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C32H46O5/c1-25(2)31(27-13-7-5-8-14-27)29(33)17-11-19-35-21-23-37-24-22-36-20-12-18-30(34)32(26(3)4)28-15-9-6-10-16-28/h5-10,13-16,25-26,31-32H,11-12,17-24H2,1-4H3/t31-,32+
InChIKeyWEQRGPSRTBGTQY-MEKGRNQZSA-N
MW510.72 g/mol
LogP6.61
Rot. Bonds20

About (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one

(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one (PubChem CID 161483364) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one.

Molecular Properties

Compound Name(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
PubChem CID161483364
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
SMILESCC(C)[C@H](C(=O)CCCOCCOCCOCCCC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C32H46O5/c1-25(2)31(27-13-7-5-8-14-27)29(33)17-11-19-35-21-23-37-24-22-36-20-12-18-30(34)32(26(3)4)28-15-9-6-10-16-28/h5-10,13-16,25-26,31-32H,11-12,17-24H2,1-4H3/t31-,32+
InChIKeyWEQRGPSRTBGTQY-MEKGRNQZSA-N
XLogP6.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one with MolForge

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Related Compounds

6-methyl-5-phenyl-1-[[4-(propoxymethyl)phenyl]methoxy]heptan-4-one
CID 149167538
1-hydroxy-4-methyl-3-phenylpentan-2-one
CID 46916077
(2R)-3-methyl-N-[2-[2-[[(2S)-3-methyl-2-phenylbutanoyl]amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660054
(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
CID 122660055
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
5-methoxy-1,1-diphenylpentan-2-one
CID 115601489
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660037
(2S)-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165468105
2-chloro-N-[3-(2-methoxyethoxy)propyl]-2-phenylacetamide
CID 61251247

Frequently Asked Questions

What is the IUPAC name of (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one?
The IUPAC name of (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one (CID 161483364) is (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one.
What is the SMILES notation for (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one?
The canonical SMILES for (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one is CC(C)[C@H](C(=O)CCCOCCOCCOCCCC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one?
The InChIKey is WEQRGPSRTBGTQY-MEKGRNQZSA-N. The full InChI is InChI=1S/C32H46O5/c1-25(2)31(27-13-7-5-8-14-27)29(33)17-11-19-35-21-23-37-24-22-36-20-12-18-30(34)32(26(3)4)28-15-9-6-10-16-28/h5-10,13-16,25-26,31-32H,11-12,17-24H2,1-4H3/t31-,32+.
What are the key properties of (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one?
(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one has a molecular weight of 510.72 g/mol, XLogP of 6.61, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one is sourced from PubChem (CID 161483364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).