(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one

C17H24O2 — CID 11173014

IUPAC(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-13(2)10-15(18)11-16(19)17(3,4)12-14-8-6-5-7-9-14/h5-10,16,19H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyXTUUIPWOFDROHV-INIZCTEOSA-N
MW260.38 g/mol
LogP3.54
Rot. Bonds6

About (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one

(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one (PubChem CID 11173014) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one
PubChem CID11173014
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C17H24O2/c1-13(2)10-15(18)11-16(19)17(3,4)12-14-8-6-5-7-9-14/h5-10,16,19H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyXTUUIPWOFDROHV-INIZCTEOSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-4-phenylbutan-2-one
CID 6428929
4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(1-oxo-3-phenylpropyl)-
CID 3014646
Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
3-Hydroxy-5-oxo-7-phenyl-heptanoic acid
CID 44303431
Hydroxypropiophenone
CID 569605
Stk329392
CID 11041240
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265

Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one?
The IUPAC name of (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one (CID 11173014) is (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one.
What is the SMILES notation for (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one?
The canonical SMILES for (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one is CC(C)=CC(=O)C[C@H](O)C(C)(C)Cc1ccccc1.
What is the InChIKey of (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one?
The InChIKey is XTUUIPWOFDROHV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24O2/c1-13(2)10-15(18)11-16(19)17(3,4)12-14-8-6-5-7-9-14/h5-10,16,19H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one?
(6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one has a molecular weight of 260.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-2,7,7-trimethyl-8-phenyloct-2-en-4-one is sourced from PubChem (CID 11173014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).