(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde

C22H20N2O6 — CID 102279840

IUPAC(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde
SMILESCC1(C)Oc2ccccc2[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccc([N+](=O)[O-])cc3)C(C=O)=C[C@@H]21
InChIInChI=1S/C22H20N2O6/c1-22(2)17-11-14(12-25)19(13-7-9-15(10-8-13)23(26)27)21(24(28)29)20(17)16-5-3-4-6-18(16)30-22/h3-12,17,19-21H,1-2H3/t17-,19+,20+,21-/m0/s1
InChIKeyGAMXQFLQEUPLPP-KCLUMXDGSA-N
MW408.41 g/mol
LogP4.03
Rot. Bonds4

About (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde

(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde (PubChem CID 102279840) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde.

Molecular Properties

Compound Name(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde
PubChem CID102279840
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde
SMILESCC1(C)Oc2ccccc2[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccc([N+](=O)[O-])cc3)C(C=O)=C[C@@H]21
InChIInChI=1S/C22H20N2O6/c1-22(2)17-11-14(12-25)19(13-7-9-15(10-8-13)23(26)27)21(24(28)29)20(17)16-5-3-4-6-18(16)30-22/h3-12,17,19-21H,1-2H3/t17-,19+,20+,21-/m0/s1
InChIKeyGAMXQFLQEUPLPP-KCLUMXDGSA-N
XLogP4.03
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde?
The IUPAC name of (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde (CID 102279840) is (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde.
What is the SMILES notation for (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde?
The canonical SMILES for (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde is CC1(C)Oc2ccccc2[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccc([N+](=O)[O-])cc3)C(C=O)=C[C@@H]21.
What is the InChIKey of (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde?
The InChIKey is GAMXQFLQEUPLPP-KCLUMXDGSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-22(2)17-11-14(12-25)19(13-7-9-15(10-8-13)23(26)27)21(24(28)29)20(17)16-5-3-4-6-18(16)30-22/h3-12,17,19-21H,1-2H3/t17-,19+,20+,21-/m0/s1.
What are the key properties of (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde?
(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde has a molecular weight of 408.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde is sourced from PubChem (CID 102279840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).