(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate

C24H26N2O6 — CID 46180730

IUPAC(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate
SMILESCC1=C(CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H26N2O6/c1-14-13-19-20(15(2)24(10-11-24)23(3,29)21(19)27)18(14)5-4-12-25-22(28)32-17-8-6-16(7-9-17)26(30)31/h6-9,13,29H,4-5,10-12H2,1-3H3,(H,25,28)/t23-/m0/s1
InChIKeyZNMWMBYHLZXGKB-QHCPKHFHSA-N
MW438.48 g/mol
LogP4.15
Rot. Bonds6

About (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate

(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate (PubChem CID 46180730) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate
PubChem CID46180730
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate
SMILESCC1=C(CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H26N2O6/c1-14-13-19-20(15(2)24(10-11-24)23(3,29)21(19)27)18(14)5-4-12-25-22(28)32-17-8-6-16(7-9-17)26(30)31/h6-9,13,29H,4-5,10-12H2,1-3H3,(H,25,28)/t23-/m0/s1
InChIKeyZNMWMBYHLZXGKB-QHCPKHFHSA-N
XLogP4.15
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate (CID 46180730) is (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate is CC1=C(CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate?
The InChIKey is ZNMWMBYHLZXGKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-14-13-19-20(15(2)24(10-11-24)23(3,29)21(19)27)18(14)5-4-12-25-22(28)32-17-8-6-16(7-9-17)26(30)31/h6-9,13,29H,4-5,10-12H2,1-3H3,(H,25,28)/t23-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate?
(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate has a molecular weight of 438.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate is sourced from PubChem (CID 46180730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).