(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde

C26H21NO4 — CID 102279837

IUPAC(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
SMILESO=CC1=C[C@H]2[C@@H](c3ccccc3O[C@@H]2c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C26H21NO4/c28-16-19-15-21-24(25(27(29)30)23(19)17-9-3-1-4-10-17)20-13-7-8-14-22(20)31-26(21)18-11-5-2-6-12-18/h1-16,21,23-26H/t21-,23+,24+,25-,26+/m0/s1
InChIKeyCMFJYCFLBTUQSS-OJGLOBPSSA-N
MW411.46 g/mol
LogP5.09
Rot. Bonds4

About (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde

(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde (PubChem CID 102279837) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde.

Molecular Properties

Compound Name(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
PubChem CID102279837
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
SMILESO=CC1=C[C@H]2[C@@H](c3ccccc3O[C@@H]2c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C26H21NO4/c28-16-19-15-21-24(25(27(29)30)23(19)17-9-3-1-4-10-17)20-13-7-8-14-22(20)31-26(21)18-11-5-2-6-12-18/h1-16,21,23-26H/t21-,23+,24+,25-,26+/m0/s1
InChIKeyCMFJYCFLBTUQSS-OJGLOBPSSA-N
XLogP5.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
The IUPAC name of (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde (CID 102279837) is (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde.
What is the SMILES notation for (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
The canonical SMILES for (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde is O=CC1=C[C@H]2[C@@H](c3ccccc3O[C@@H]2c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
The InChIKey is CMFJYCFLBTUQSS-OJGLOBPSSA-N. The full InChI is InChI=1S/C26H21NO4/c28-16-19-15-21-24(25(27(29)30)23(19)17-9-3-1-4-10-17)20-13-7-8-14-22(20)31-26(21)18-11-5-2-6-12-18/h1-16,21,23-26H/t21-,23+,24+,25-,26+/m0/s1.
What are the key properties of (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde has a molecular weight of 411.46 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde is sourced from PubChem (CID 102279837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).