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

C21H21NO4 — CID 118439998

IUPAC(5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(COc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C21H21NO4/c1-12-10-17-19(13(2)21(8-9-21)14(3)20(17)23)18(12)11-26-16-6-4-15(5-7-16)22(24)25/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m1/s1
InChIKeyPQDGUAUSQSVZQO-CQSZACIVSA-N
MW351.40 g/mol
LogP4.55
Rot. Bonds4

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

(5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one (PubChem CID 118439998) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
PubChem CID118439998
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(COc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C21H21NO4/c1-12-10-17-19(13(2)21(8-9-21)14(3)20(17)23)18(12)11-26-16-6-4-15(5-7-16)22(24)25/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m1/s1
InChIKeyPQDGUAUSQSVZQO-CQSZACIVSA-N
XLogP4.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one (CID 118439998) is (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one is CC1=C(COc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is PQDGUAUSQSVZQO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12-10-17-19(13(2)21(8-9-21)14(3)20(17)23)18(12)11-26-16-6-4-15(5-7-16)22(24)25/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m1/s1.
What are the key properties of (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one?
(5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 351.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 118439998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).