(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one

C22H38O2 — CID 89361184

IUPAC(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one
SMILESC=C[C@](C)(C[C@@H](O)[C@@]1(C)CC(C)CC1C)C(=O)[C@H](C)C1(C)CCC1
InChIInChI=1S/C22H38O2/c1-8-20(5,19(24)17(4)21(6)10-9-11-21)14-18(23)22(7)13-15(2)12-16(22)3/h8,15-18,23H,1,9-14H2,2-7H3/t15?,16?,17-,18+,20+,22-/m0/s1
InChIKeyPATHNYXZYGGDRB-JUTNVDQUSA-N
MW334.54 g/mol
LogP5.40
Rot. Bonds7

About (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one

(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one (PubChem CID 89361184) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one.

Molecular Properties

Compound Name(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one
PubChem CID89361184
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one
SMILESC=C[C@](C)(C[C@@H](O)[C@@]1(C)CC(C)CC1C)C(=O)[C@H](C)C1(C)CCC1
InChIInChI=1S/C22H38O2/c1-8-20(5,19(24)17(4)21(6)10-9-11-21)14-18(23)22(7)13-15(2)12-16(22)3/h8,15-18,23H,1,9-14H2,2-7H3/t15?,16?,17-,18+,20+,22-/m0/s1
InChIKeyPATHNYXZYGGDRB-JUTNVDQUSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one?
The IUPAC name of (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one (CID 89361184) is (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one.
What is the SMILES notation for (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one?
The canonical SMILES for (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one is C=C[C@](C)(C[C@@H](O)[C@@]1(C)CC(C)CC1C)C(=O)[C@H](C)C1(C)CCC1.
What is the InChIKey of (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one?
The InChIKey is PATHNYXZYGGDRB-JUTNVDQUSA-N. The full InChI is InChI=1S/C22H38O2/c1-8-20(5,19(24)17(4)21(6)10-9-11-21)14-18(23)22(7)13-15(2)12-16(22)3/h8,15-18,23H,1,9-14H2,2-7H3/t15?,16?,17-,18+,20+,22-/m0/s1.
What are the key properties of (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one?
(2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one has a molecular weight of 334.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(2R)-2-hydroxy-2-[(1S)-1,2,4-trimethylcyclopentyl]ethyl]-4-methyl-2-(1-methylcyclobutyl)hex-5-en-3-one is sourced from PubChem (CID 89361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).