(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one

C21H21NO5 — CID 146658270

IUPAC(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(COc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H21NO5/c1-12-10-16-18(13(2)21(8-9-21)20(3,24)19(16)23)17(12)11-27-15-6-4-14(5-7-15)22(25)26/h4-7,10,24H,8-9,11H2,1-3H3/t20-/m0/s1
InChIKeyMEHNAKDOXPGAIQ-FQEVSTJZSA-N
MW367.40 g/mol
LogP3.66
Rot. Bonds4

About (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one

(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 146658270) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID146658270
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(COc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H21NO5/c1-12-10-16-18(13(2)21(8-9-21)20(3,24)19(16)23)17(12)11-27-15-6-4-14(5-7-15)22(25)26/h4-7,10,24H,8-9,11H2,1-3H3/t20-/m0/s1
InChIKeyMEHNAKDOXPGAIQ-FQEVSTJZSA-N
XLogP3.66
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one (CID 146658270) is (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(COc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is MEHNAKDOXPGAIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21NO5/c1-12-10-16-18(13(2)21(8-9-21)20(3,24)19(16)23)17(12)11-27-15-6-4-14(5-7-15)22(25)26/h4-7,10,24H,8-9,11H2,1-3H3/t20-/m0/s1.
What are the key properties of (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 367.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 146658270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).