3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene

C22H25NO3 — CID 134418724

IUPAC3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene
SMILESCc1ccc(C2COc3c(ccc4c3CCC(C)(C)O4)C2)c(N=O)c1C
InChIInChI=1S/C22H25NO3/c1-13-5-7-17(20(23-24)14(13)2)16-11-15-6-8-19-18(21(15)25-12-16)9-10-22(3,4)26-19/h5-8,16H,9-12H2,1-4H3
InChIKeyVWZSKAJQVMLVNW-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.52
Rot. Bonds2

About 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene

3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene (PubChem CID 134418724) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene.

Molecular Properties

Compound Name3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene
PubChem CID134418724
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene
SMILESCc1ccc(C2COc3c(ccc4c3CCC(C)(C)O4)C2)c(N=O)c1C
InChIInChI=1S/C22H25NO3/c1-13-5-7-17(20(23-24)14(13)2)16-11-15-6-8-19-18(21(15)25-12-16)9-10-22(3,4)26-19/h5-8,16H,9-12H2,1-4H3
InChIKeyVWZSKAJQVMLVNW-UHFFFAOYSA-N
XLogP5.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene?
The IUPAC name of 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene (CID 134418724) is 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene.
What is the SMILES notation for 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene?
The canonical SMILES for 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene is Cc1ccc(C2COc3c(ccc4c3CCC(C)(C)O4)C2)c(N=O)c1C.
What is the InChIKey of 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene?
The InChIKey is VWZSKAJQVMLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-13-5-7-17(20(23-24)14(13)2)16-11-15-6-8-19-18(21(15)25-12-16)9-10-22(3,4)26-19/h5-8,16H,9-12H2,1-4H3.
What are the key properties of 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene?
3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene has a molecular weight of 351.45 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2-nitrosophenyl)-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromene is sourced from PubChem (CID 134418724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).