(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one

C27H34O — CID 97304291

IUPAC(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
SMILESCc1cccc([C@@H](CC(=O)C[C@H](c2cccc(C)c2C)C2CC2)C2CC2)c1C
InChIInChI=1S/C27H34O/c1-17-7-5-9-24(19(17)3)26(21-11-12-21)15-23(28)16-27(22-13-14-22)25-10-6-8-18(2)20(25)4/h5-10,21-22,26-27H,11-16H2,1-4H3/t26-,27-/m0/s1
InChIKeyYMLWMASISBNNFS-SVBPBHIXSA-N
MW374.57 g/mol
LogP6.96
Rot. Bonds8

About (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one

(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one (PubChem CID 97304291) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
PubChem CID97304291
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
SMILESCc1cccc([C@@H](CC(=O)C[C@H](c2cccc(C)c2C)C2CC2)C2CC2)c1C
InChIInChI=1S/C27H34O/c1-17-7-5-9-24(19(17)3)26(21-11-12-21)15-23(28)16-27(22-13-14-22)25-10-6-8-18(2)20(25)4/h5-10,21-22,26-27H,11-16H2,1-4H3/t26-,27-/m0/s1
InChIKeyYMLWMASISBNNFS-SVBPBHIXSA-N
XLogP6.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304244
1,5-dicyclopentyl-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011663
1,5-di(cyclobutyl)-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011538
3-cyclopropyl-3-(2-methylphenyl)propanamide
CID 82076759
1,5-dicyclopropyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011725
(2,3-dimethylphenyl)-(4-propan-2-ylcyclohexyl)methanol
CID 65424313
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
3-cyclopentyl-3-(2-methylphenyl)propanamide
CID 82082222
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304157
(1R,5R)-1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 97304257
(R)-cyclopropyl-(2,3-dimethylphenyl)methanamine
CID 55278882

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
The IUPAC name of (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one (CID 97304291) is (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one.
What is the SMILES notation for (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
The canonical SMILES for (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one is Cc1cccc([C@@H](CC(=O)C[C@H](c2cccc(C)c2C)C2CC2)C2CC2)c1C.
What is the InChIKey of (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
The InChIKey is YMLWMASISBNNFS-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H34O/c1-17-7-5-9-24(19(17)3)26(21-11-12-21)15-23(28)16-27(22-13-14-22)25-10-6-8-18(2)20(25)4/h5-10,21-22,26-27H,11-16H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one has a molecular weight of 374.57 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 97304291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).