(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one

C15H20O2 — CID 101163130

IUPAC(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one
SMILESC=CC[C@H](C(=O)C(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H20O2/c1-4-8-13(14(16)11(2)3)15(17)12-9-6-5-7-10-12/h4-7,9-11,13,15,17H,1,8H2,2-3H3/t13-,15+/m1/s1
InChIKeyMTLILGAUDAPNLM-HIFRSBDPSA-N
MW232.32 g/mol
LogP3.14
Rot. Bonds6

About (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one

(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one (PubChem CID 101163130) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one.

Molecular Properties

Compound Name(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one
PubChem CID101163130
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one
SMILESC=CC[C@H](C(=O)C(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H20O2/c1-4-8-13(14(16)11(2)3)15(17)12-9-6-5-7-10-12/h4-7,9-11,13,15,17H,1,8H2,2-3H3/t13-,15+/m1/s1
InChIKeyMTLILGAUDAPNLM-HIFRSBDPSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-2-[(S)-hydroxy(phenyl)methyl]pent-4-enamide
CID 177415475
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
(2R)-4-methyl-1-phenyl-2-prop-2-enylpentane-1,3-dione
CID 101163136
(2S,3R)-3-phenylhex-5-en-2-ol
CID 129363226
(2S,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenyl-2-prop-2-enylhexanamide
CID 102384838
4,6-dimethylnona-1,8-dien-5-one;styrene
CID 66739341
(2S)-1,1-diphenylpent-4-en-2-ol
CID 11390776
(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
CID 177426345
(1R,2S)-2-ethenyl-4-methyl-1-phenylpentan-1-ol
CID 139262045

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one?
The IUPAC name of (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one (CID 101163130) is (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one.
What is the SMILES notation for (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one?
The canonical SMILES for (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one is C=CC[C@H](C(=O)C(C)C)[C@@H](O)c1ccccc1.
What is the InChIKey of (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one?
The InChIKey is MTLILGAUDAPNLM-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-8-13(14(16)11(2)3)15(17)12-9-6-5-7-10-12/h4-7,9-11,13,15,17H,1,8H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one?
(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one is sourced from PubChem (CID 101163130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).