(6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione

C16H19NO5 — CID 11012185

IUPAC(6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione
SMILESCO[C@@]12CCCCC[C@@H]1[C@H]1C(=O)C=CC(=O)C1=C[C@H]2[N+](=O)[O-]
InChIInChI=1S/C16H19NO5/c1-22-16-8-4-2-3-5-11(16)15-10(9-14(16)17(20)21)12(18)6-7-13(15)19/h6-7,9,11,14-15H,2-5,8H2,1H3/t11-,14-,15+,16+/m1/s1
InChIKeyFTWJJVHIYHQFCF-FWYOQMDTSA-N
MW305.33 g/mol
LogP1.86
Rot. Bonds2

About (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione

(6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione (PubChem CID 11012185) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione.

Molecular Properties

Compound Name(6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione
PubChem CID11012185
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione
SMILESCO[C@@]12CCCCC[C@@H]1[C@H]1C(=O)C=CC(=O)C1=C[C@H]2[N+](=O)[O-]
InChIInChI=1S/C16H19NO5/c1-22-16-8-4-2-3-5-11(16)15-10(9-14(16)17(20)21)12(18)6-7-13(15)19/h6-7,9,11,14-15H,2-5,8H2,1H3/t11-,14-,15+,16+/m1/s1
InChIKeyFTWJJVHIYHQFCF-FWYOQMDTSA-N
XLogP1.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.86
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'}

Analyze (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione?
The IUPAC name of (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione (CID 11012185) is (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione.
What is the SMILES notation for (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione?
The canonical SMILES for (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione is CO[C@@]12CCCCC[C@@H]1[C@H]1C(=O)C=CC(=O)C1=C[C@H]2[N+](=O)[O-].
What is the InChIKey of (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione?
The InChIKey is FTWJJVHIYHQFCF-FWYOQMDTSA-N. The full InChI is InChI=1S/C16H19NO5/c1-22-16-8-4-2-3-5-11(16)15-10(9-14(16)17(20)21)12(18)6-7-13(15)19/h6-7,9,11,14-15H,2-5,8H2,1H3/t11-,14-,15+,16+/m1/s1.
What are the key properties of (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione?
(6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione has a molecular weight of 305.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,11aR,11bR)-6a-methoxy-6-nitro-6,7,8,9,10,11,11a,11b-octahydrocyclohepta[a]naphthalene-1,4-dione is sourced from PubChem (CID 11012185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).