(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid

C14H17NO6 — CID 70917174

IUPAC(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CC([N+](=O)[O-])CC[C@@H]3[C@H](C(=O)O)[C@H]12
InChIInChI=1S/C14H17NO6/c1-6-11-10(14(18)21-6)5-7-4-8(15(19)20)2-3-9(7)12(11)13(16)17/h5-6,8-12H,2-4H2,1H3,(H,16,17)/t6-,8?,9+,10-,11-,12+/m1/s1
InChIKeyRCSIETPMLYEOAP-XQULYJFJSA-N
MW295.29 g/mol
LogP1.25
Rot. Bonds2

About (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid

(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid (PubChem CID 70917174) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
PubChem CID70917174
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CC([N+](=O)[O-])CC[C@@H]3[C@H](C(=O)O)[C@H]12
InChIInChI=1S/C14H17NO6/c1-6-11-10(14(18)21-6)5-7-4-8(15(19)20)2-3-9(7)12(11)13(16)17/h5-6,8-12H,2-4H2,1H3,(H,16,17)/t6-,8?,9+,10-,11-,12+/m1/s1
InChIKeyRCSIETPMLYEOAP-XQULYJFJSA-N
XLogP1.25
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
The IUPAC name of (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid (CID 70917174) is (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid.
What is the SMILES notation for (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
The canonical SMILES for (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid is C[C@H]1OC(=O)[C@@H]2C=C3CC([N+](=O)[O-])CC[C@@H]3[C@H](C(=O)O)[C@H]12.
What is the InChIKey of (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
The InChIKey is RCSIETPMLYEOAP-XQULYJFJSA-N. The full InChI is InChI=1S/C14H17NO6/c1-6-11-10(14(18)21-6)5-7-4-8(15(19)20)2-3-9(7)12(11)13(16)17/h5-6,8-12H,2-4H2,1H3,(H,16,17)/t6-,8?,9+,10-,11-,12+/m1/s1.
What are the key properties of (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid is sourced from PubChem (CID 70917174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).