5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile

C18H15NO4 — CID 163667904

IUPAC5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile
SMILESCc1ccc2c(c1C#N)OC1(O)Cc3cc(O)c(O)cc3C1C2
InChIInChI=1S/C18H15NO4/c1-9-2-3-10-4-14-12-6-16(21)15(20)5-11(12)7-18(14,22)23-17(10)13(9)8-19/h2-3,5-6,14,20-22H,4,7H2,1H3
InChIKeyNZPUEAPPUJYRMX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.24
Rot. Bonds

About 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile

5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile (PubChem CID 163667904) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile.

Molecular Properties

Compound Name5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile
PubChem CID163667904
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile
SMILESCc1ccc2c(c1C#N)OC1(O)Cc3cc(O)c(O)cc3C1C2
InChIInChI=1S/C18H15NO4/c1-9-2-3-10-4-14-12-6-16(21)15(20)5-11(12)7-18(14,22)23-17(10)13(9)8-19/h2-3,5-6,14,20-22H,4,7H2,1H3
InChIKeyNZPUEAPPUJYRMX-UHFFFAOYSA-N
XLogP2.24
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile?
The IUPAC name of 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile (CID 163667904) is 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile.
What is the SMILES notation for 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile?
The canonical SMILES for 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile is Cc1ccc2c(c1C#N)OC1(O)Cc3cc(O)c(O)cc3C1C2.
What is the InChIKey of 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile?
The InChIKey is NZPUEAPPUJYRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-9-2-3-10-4-14-12-6-16(21)15(20)5-11(12)7-18(14,22)23-17(10)13(9)8-19/h2-3,5-6,14,20-22H,4,7H2,1H3.
What are the key properties of 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile?
5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 2.24, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile is sourced from PubChem (CID 163667904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).