1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol

C21H19NO2 — CID 174302570

IUPAC1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol
SMILESOc1cc(C2=NOCC2)c2ccc3c(c2c1)CCC1=C3C=CCC1
InChIInChI=1S/C21H19NO2/c23-14-11-19-17-6-5-13-3-1-2-4-15(13)16(17)7-8-18(19)20(12-14)21-9-10-24-22-21/h2,4,7-8,11-12,23H,1,3,5-6,9-10H2
InChIKeyGRBAGDOIYHBLPK-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.72
Rot. Bonds1

About 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol

1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol (PubChem CID 174302570) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol.

Molecular Properties

Compound Name1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol
PubChem CID174302570
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol
SMILESOc1cc(C2=NOCC2)c2ccc3c(c2c1)CCC1=C3C=CCC1
InChIInChI=1S/C21H19NO2/c23-14-11-19-17-6-5-13-3-1-2-4-15(13)16(17)7-8-18(19)20(12-14)21-9-10-24-22-21/h2,4,7-8,11-12,23H,1,3,5-6,9-10H2
InChIKeyGRBAGDOIYHBLPK-UHFFFAOYSA-N
XLogP4.72
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-methylsulfanyl-1,2,11,12-tetrahydrochrysene
CID 174806842
2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-ol
CID 175438347
naphthalene-2-carbaldehyde;5,6,7,8-tetrahydrochrysen-3-ol
CID 174707702
4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
CID 174610668
7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742
1-(5,6,7,8-tetrahydrochrysen-1-yl)pyrrole
CID 174854598
1-hydroxynaphthalene-2-carboxylic acid;1,2,11,12-tetrahydrochrysene
CID 174408261
benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene
CID 174378285
7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene
CID 174755759
[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone
CID 174828470
8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride
CID 174340727
7-butyl-1,2,11,12-tetrahydrochrysene;1,3-thiazole
CID 174538682

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol?
The IUPAC name of 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol (CID 174302570) is 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol.
What is the SMILES notation for 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol?
The canonical SMILES for 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol is Oc1cc(C2=NOCC2)c2ccc3c(c2c1)CCC1=C3C=CCC1.
What is the InChIKey of 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol?
The InChIKey is GRBAGDOIYHBLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c23-14-11-19-17-6-5-13-3-1-2-4-15(13)16(17)7-8-18(19)20(12-14)21-9-10-24-22-21/h2,4,7-8,11-12,23H,1,3,5-6,9-10H2.
What are the key properties of 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol?
1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol has a molecular weight of 317.39 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1,2-oxazol-3-yl)-5,6,7,8-tetrahydrochrysen-3-ol is sourced from PubChem (CID 174302570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).