(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol

C17H22O3 — CID 137451301

IUPAC(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
SMILESC=CCc1c(OC)cccc1C(O)C#CCC[C@H](C)O
InChIInChI=1S/C17H22O3/c1-4-8-15-14(10-7-12-17(15)20-3)16(19)11-6-5-9-13(2)18/h4,7,10,12-13,16,18-19H,1,5,8-9H2,2-3H3/t13-,16?/m0/s1
InChIKeyZGZDYYVGPGPJQW-KNVGNIICSA-N
MW274.36 g/mol
LogP2.62
Rot. Bonds6

About (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol

(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol (PubChem CID 137451301) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol.

Molecular Properties

Compound Name(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
PubChem CID137451301
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
SMILESC=CCc1c(OC)cccc1C(O)C#CCC[C@H](C)O
InChIInChI=1S/C17H22O3/c1-4-8-15-14(10-7-12-17(15)20-3)16(19)11-6-5-9-13(2)18/h4,7,10,12-13,16,18-19H,1,5,8-9H2,2-3H3/t13-,16?/m0/s1
InChIKeyZGZDYYVGPGPJQW-KNVGNIICSA-N
XLogP2.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
CID 163821993
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
CID 163526633
CID 163526633
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
CID 142989068
2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
CID 121279886
1-(3-methoxy-2-propan-2-ylphenyl)-2-(methylamino)ethanol
CID 117320446
1-methoxy-3-[(1E,3E,5E)-6-(3-methoxy-2-prop-2-enylphenyl)hexa-1,3,5-trienyl]-2-prop-2-enylbenzene
CID 102152712
1-(2-ethoxy-6-methoxyphenyl)propan-2-ol
CID 117300607
1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol
CID 107469362
1-(3-methoxy-2-prop-2-enylphenyl)piperidine
CID 101476464
[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate
CID 177439382

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol?
The IUPAC name of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol (CID 137451301) is (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol.
What is the SMILES notation for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol?
The canonical SMILES for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol is C=CCc1c(OC)cccc1C(O)C#CCC[C@H](C)O.
What is the InChIKey of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol?
The InChIKey is ZGZDYYVGPGPJQW-KNVGNIICSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-8-15-14(10-7-12-17(15)20-3)16(19)11-6-5-9-13(2)18/h4,7,10,12-13,16,18-19H,1,5,8-9H2,2-3H3/t13-,16?/m0/s1.
What are the key properties of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol?
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol has a molecular weight of 274.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol is sourced from PubChem (CID 137451301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).