(4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione

C15H17NO5 — CID 10968266

IUPAC(4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione
SMILESCO[C@@]12CCCC[C@@H]1[C@H]1C(=O)C=CC(=O)C1=C[C@H]2[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-21-15-7-3-2-4-10(15)14-9(8-13(15)16(19)20)11(17)5-6-12(14)18/h5-6,8,10,13-14H,2-4,7H2,1H3/t10-,13-,14+,15+/m1/s1
InChIKeyCDINBADMBKSFFB-RABLLNBGSA-N
MW291.30 g/mol
LogP1.47
Rot. Bonds2

About (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione

(4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione (PubChem CID 10968266) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione.

Molecular Properties

Compound Name(4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione
PubChem CID10968266
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione
SMILESCO[C@@]12CCCC[C@@H]1[C@H]1C(=O)C=CC(=O)C1=C[C@H]2[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-21-15-7-3-2-4-10(15)14-9(8-13(15)16(19)20)11(17)5-6-12(14)18/h5-6,8,10,13-14H,2-4,7H2,1H3/t10-,13-,14+,15+/m1/s1
InChIKeyCDINBADMBKSFFB-RABLLNBGSA-N
XLogP1.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione?
The IUPAC name of (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione (CID 10968266) is (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione.
What is the SMILES notation for (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione?
The canonical SMILES for (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione is CO[C@@]12CCCC[C@@H]1[C@H]1C(=O)C=CC(=O)C1=C[C@H]2[N+](=O)[O-].
What is the InChIKey of (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione?
The InChIKey is CDINBADMBKSFFB-RABLLNBGSA-N. The full InChI is InChI=1S/C15H17NO5/c1-21-15-7-3-2-4-10(15)14-9(8-13(15)16(19)20)11(17)5-6-12(14)18/h5-6,8,10,13-14H,2-4,7H2,1H3/t10-,13-,14+,15+/m1/s1.
What are the key properties of (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione?
(4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione has a molecular weight of 291.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8aS,9R)-8a-methoxy-9-nitro-4b,5,6,7,8,9-hexahydro-4aH-phenanthrene-1,4-dione is sourced from PubChem (CID 10968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).