(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one

C27H34O3 — CID 97304186

IUPAC(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
SMILESCOc1cccc([C@@H](CC(=O)C[C@H](c2cccc(OC)c2)C2CCC2)C2CCC2)c1
InChIInChI=1S/C27H34O3/c1-29-24-13-5-11-21(15-24)26(19-7-3-8-19)17-23(28)18-27(20-9-4-10-20)22-12-6-14-25(16-22)30-2/h5-6,11-16,19-20,26-27H,3-4,7-10,17-18H2,1-2H3/t26-,27-/m0/s1
InChIKeyVDMYBRQQFJWZKA-SVBPBHIXSA-N
MW406.57 g/mol
LogP6.52
Rot. Bonds10

About (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one

(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one (PubChem CID 97304186) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
PubChem CID97304186
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
SMILESCOc1cccc([C@@H](CC(=O)C[C@H](c2cccc(OC)c2)C2CCC2)C2CCC2)c1
InChIInChI=1S/C27H34O3/c1-29-24-13-5-11-21(15-24)26(19-7-3-8-19)17-23(28)18-27(20-9-4-10-20)22-12-6-14-25(16-22)30-2/h5-6,11-16,19-20,26-27H,3-4,7-10,17-18H2,1-2H3/t26-,27-/m0/s1
InChIKeyVDMYBRQQFJWZKA-SVBPBHIXSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
2-cyclopentyl-2-(3-methoxyphenyl)-N-methylethanamine
CID 79019406
N-[2-cyclohexyl-2-(3-methoxyphenyl)ethyl]cyclopropanamine
CID 82937261
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
2-cyclohexyl-N-ethyl-2-(3-methoxyphenyl)ethanamine
CID 82936496
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
CID 147124935
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one?
The IUPAC name of (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one (CID 97304186) is (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one.
What is the SMILES notation for (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one?
The canonical SMILES for (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one is COc1cccc([C@@H](CC(=O)C[C@H](c2cccc(OC)c2)C2CCC2)C2CCC2)c1.
What is the InChIKey of (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one?
The InChIKey is VDMYBRQQFJWZKA-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H34O3/c1-29-24-13-5-11-21(15-24)26(19-7-3-8-19)17-23(28)18-27(20-9-4-10-20)22-12-6-14-25(16-22)30-2/h5-6,11-16,19-20,26-27H,3-4,7-10,17-18H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one?
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one has a molecular weight of 406.57 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 97304186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).