(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one

C16H16N2O6 — CID 177464265

IUPAC(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
SMILESCC(=O)[C@@]12CCC[C@@](C)(O1)O[C@]21C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H16N2O6/c1-9(19)15-7-3-6-14(2,23-15)24-16(15)11-8-10(18(21)22)4-5-12(11)17-13(16)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,20)/t14-,15+,16+/m0/s1
InChIKeyRZRUBCWBYSXTPQ-ARFHVFGLSA-N
MW332.31 g/mol
LogP2.02
Rot. Bonds2

About (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one

(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one (PubChem CID 177464265) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one.

Molecular Properties

Compound Name(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
PubChem CID177464265
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
SMILESCC(=O)[C@@]12CCC[C@@](C)(O1)O[C@]21C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H16N2O6/c1-9(19)15-7-3-6-14(2,23-15)24-16(15)11-8-10(18(21)22)4-5-12(11)17-13(16)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,20)/t14-,15+,16+/m0/s1
InChIKeyRZRUBCWBYSXTPQ-ARFHVFGLSA-N
XLogP2.02
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one?
The IUPAC name of (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one (CID 177464265) is (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one.
What is the SMILES notation for (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one?
The canonical SMILES for (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one is CC(=O)[C@@]12CCC[C@@](C)(O1)O[C@]21C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one?
The InChIKey is RZRUBCWBYSXTPQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-9(19)15-7-3-6-14(2,23-15)24-16(15)11-8-10(18(21)22)4-5-12(11)17-13(16)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,20)/t14-,15+,16+/m0/s1.
What are the key properties of (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one?
(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one has a molecular weight of 332.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one is sourced from PubChem (CID 177464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).