(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde

C28H25NO4 — CID 102279839

IUPAC(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
SMILESCc1ccccc1[C@H]1Oc2ccccc2[C@@H]2[C@@H]1C=C(C=O)[C@@H](c1ccccc1C)[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C28H25NO4/c1-17-9-3-5-11-20(17)25-19(16-30)15-23-26(27(25)29(31)32)22-13-7-8-14-24(22)33-28(23)21-12-6-4-10-18(21)2/h3-16,23,25-28H,1-2H3/t23-,25-,26+,27-,28+/m0/s1
InChIKeyKCUFXPLJCYYNIP-HKFGFSCZSA-N
MW439.51 g/mol
LogP5.70
Rot. Bonds4

About (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde

(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde (PubChem CID 102279839) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde.

Molecular Properties

Compound Name(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
PubChem CID102279839
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
SMILESCc1ccccc1[C@H]1Oc2ccccc2[C@@H]2[C@@H]1C=C(C=O)[C@@H](c1ccccc1C)[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C28H25NO4/c1-17-9-3-5-11-20(17)25-19(16-30)15-23-26(27(25)29(31)32)22-13-7-8-14-24(22)33-28(23)21-12-6-4-10-18(21)2/h3-16,23,25-28H,1-2H3/t23-,25-,26+,27-,28+/m0/s1
InChIKeyKCUFXPLJCYYNIP-HKFGFSCZSA-N
XLogP5.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.70
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'}

Analyze (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
The IUPAC name of (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde (CID 102279839) is (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde.
What is the SMILES notation for (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
The canonical SMILES for (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde is Cc1ccccc1[C@H]1Oc2ccccc2[C@@H]2[C@@H]1C=C(C=O)[C@@H](c1ccccc1C)[C@@H]2[N+](=O)[O-].
What is the InChIKey of (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
The InChIKey is KCUFXPLJCYYNIP-HKFGFSCZSA-N. The full InChI is InChI=1S/C28H25NO4/c1-17-9-3-5-11-20(17)25-19(16-30)15-23-26(27(25)29(31)32)22-13-7-8-14-24(22)33-28(23)21-12-6-4-10-18(21)2/h3-16,23,25-28H,1-2H3/t23-,25-,26+,27-,28+/m0/s1.
What are the key properties of (6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde?
(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde has a molecular weight of 439.51 g/mol, XLogP of 5.70, 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)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde is sourced from PubChem (CID 102279839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).