(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one

C17H21NO5 — CID 102201131

IUPAC(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one
SMILESCOc1ccc([C@@H]2CC(=O)OC3(CCCCC3)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO5/c1-22-13-7-5-12(6-8-13)14-11-15(19)23-17(16(14)18(20)21)9-3-2-4-10-17/h5-8,14,16H,2-4,9-11H2,1H3/t14-,16+/m0/s1
InChIKeyYFWUCULSEFHUAK-GOEBONIOSA-N
MW319.36 g/mol
LogP3.07
Rot. Bonds3

About (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one

(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one (PubChem CID 102201131) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one
PubChem CID102201131
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one
SMILESCOc1ccc([C@@H]2CC(=O)OC3(CCCCC3)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO5/c1-22-13-7-5-12(6-8-13)14-11-15(19)23-17(16(14)18(20)21)9-3-2-4-10-17/h5-8,14,16H,2-4,9-11H2,1H3/t14-,16+/m0/s1
InChIKeyYFWUCULSEFHUAK-GOEBONIOSA-N
XLogP3.07
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.07
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 (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one?
The IUPAC name of (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one (CID 102201131) is (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one.
What is the SMILES notation for (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one?
The canonical SMILES for (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one is COc1ccc([C@@H]2CC(=O)OC3(CCCCC3)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one?
The InChIKey is YFWUCULSEFHUAK-GOEBONIOSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-13-7-5-12(6-8-13)14-11-15(19)23-17(16(14)18(20)21)9-3-2-4-10-17/h5-8,14,16H,2-4,9-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one?
(4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one has a molecular weight of 319.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-methoxyphenyl)-5-nitro-1-oxaspiro[5.5]undecan-2-one is sourced from PubChem (CID 102201131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).