6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol

C23H26N2O3S — CID 3912196

IUPAC6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol
SMILESC=CCSC1=NC2(CC(c3ccccc3)c3ccc(O)c(O)c3O2)CC(C)(C)N1
InChIInChI=1S/C23H26N2O3S/c1-4-12-29-21-24-22(2,3)14-23(25-21)13-17(15-8-6-5-7-9-15)16-10-11-18(26)19(27)20(16)28-23/h4-11,17,26-27H,1,12-14H2,2-3H3,(H,24,25)
InChIKeyIFGKIGVDILAGBM-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.76
Rot. Bonds3

About 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol

6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol (PubChem CID 3912196) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol.

Molecular Properties

Compound Name6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol
PubChem CID3912196
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol
SMILESC=CCSC1=NC2(CC(c3ccccc3)c3ccc(O)c(O)c3O2)CC(C)(C)N1
InChIInChI=1S/C23H26N2O3S/c1-4-12-29-21-24-22(2,3)14-23(25-21)13-17(15-8-6-5-7-9-15)16-10-11-18(26)19(27)20(16)28-23/h4-11,17,26-27H,1,12-14H2,2-3H3,(H,24,25)
InChIKeyIFGKIGVDILAGBM-UHFFFAOYSA-N
XLogP4.76
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol?
The IUPAC name of 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol (CID 3912196) is 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol.
What is the SMILES notation for 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol?
The canonical SMILES for 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol is C=CCSC1=NC2(CC(c3ccccc3)c3ccc(O)c(O)c3O2)CC(C)(C)N1.
What is the InChIKey of 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol?
The InChIKey is IFGKIGVDILAGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-12-29-21-24-22(2,3)14-23(25-21)13-17(15-8-6-5-7-9-15)16-10-11-18(26)19(27)20(16)28-23/h4-11,17,26-27H,1,12-14H2,2-3H3,(H,24,25).
What are the key properties of 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol?
6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol has a molecular weight of 410.54 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol is sourced from PubChem (CID 3912196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).