4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol

C19H22O3 — CID 162931197

IUPAC4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol
SMILESOc1ccc(CC[C@@H](O)CCC=Cc2ccccc2)cc1O
InChIInChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/t17-/m0/s1
InChIKeyOELWYQGRQUQQPD-KRWDZBQOSA-N
MW298.38 g/mol
LogP3.88
Rot. Bonds7

About 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol

4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol (PubChem CID 162931197) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol
PubChem CID162931197
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol
SMILESOc1ccc(CC[C@@H](O)CCC=Cc2ccccc2)cc1O
InChIInChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/t17-/m0/s1
InChIKeyOELWYQGRQUQQPD-KRWDZBQOSA-N
XLogP3.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
[(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate
CID 162992512
2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
CID 174542876
4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
CID 57182944
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
triphenyl-[(E)-4-phenylbut-3-enyl]phosphanium
CID 15529550
4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
CID 57005923
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
CID 23326154

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol?
The IUPAC name of 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol (CID 162931197) is 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol is Oc1ccc(CC[C@@H](O)CCC=Cc2ccccc2)cc1O.
What is the InChIKey of 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol?
The InChIKey is OELWYQGRQUQQPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol?
4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol has a molecular weight of 298.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol is sourced from PubChem (CID 162931197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).