(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate

C24H25NO6 — CID 121458930

IUPAC(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate
SMILESCC1=C(CCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C24H25NO6/c1-14-13-20-21(15(2)24(10-11-24)16(3)22(20)26)19(14)5-4-12-30-23(27)31-18-8-6-17(7-9-18)25(28)29/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m1/s1
InChIKeyUDCJJNABZKOSAP-MRXNPFEDSA-N
MW423.47 g/mol
LogP5.46
Rot. Bonds6

About (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate

(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate (PubChem CID 121458930) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate
PubChem CID121458930
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate
SMILESCC1=C(CCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C24H25NO6/c1-14-13-20-21(15(2)24(10-11-24)16(3)22(20)26)19(14)5-4-12-30-23(27)31-18-8-6-17(7-9-18)25(28)29/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m1/s1
InChIKeyUDCJJNABZKOSAP-MRXNPFEDSA-N
XLogP5.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate?
The IUPAC name of (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate (CID 121458930) is (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate.
What is the SMILES notation for (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate?
The canonical SMILES for (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate is CC1=C(CCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate?
The InChIKey is UDCJJNABZKOSAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14-13-20-21(15(2)24(10-11-24)16(3)22(20)26)19(14)5-4-12-30-23(27)31-18-8-6-17(7-9-18)25(28)29/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m1/s1.
What are the key properties of (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate?
(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate has a molecular weight of 423.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate is sourced from PubChem (CID 121458930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).