(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one

C17H20O3 — CID 137451303

IUPAC(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCC[C@H](C)O
InChIInChI=1S/C17H20O3/c1-4-8-15-14(10-7-12-17(15)20-3)16(19)11-6-5-9-13(2)18/h4,7,10,12-13,18H,1,5,8-9H2,2-3H3/t13-/m0/s1
InChIKeyTYLZJSAQKOCUOB-ZDUSSCGKSA-N
MW272.34 g/mol
LogP2.77
Rot. Bonds6

About (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one

(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one (PubChem CID 137451303) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one
PubChem CID137451303
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCC[C@H](C)O
InChIInChI=1S/C17H20O3/c1-4-8-15-14(10-7-12-17(15)20-3)16(19)11-6-5-9-13(2)18/h4,7,10,12-13,18H,1,5,8-9H2,2-3H3/t13-/m0/s1
InChIKeyTYLZJSAQKOCUOB-ZDUSSCGKSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one?
The IUPAC name of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one (CID 137451303) is (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one.
What is the SMILES notation for (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one?
The canonical SMILES for (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one is C=CCc1c(OC)cccc1C(=O)C#CCC[C@H](C)O.
What is the InChIKey of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one?
The InChIKey is TYLZJSAQKOCUOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20O3/c1-4-8-15-14(10-7-12-17(15)20-3)16(19)11-6-5-9-13(2)18/h4,7,10,12-13,18H,1,5,8-9H2,2-3H3/t13-/m0/s1.
What are the key properties of (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one?
(6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one has a molecular weight of 272.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yn-1-one is sourced from PubChem (CID 137451303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).