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

C24H25NO7 — CID 46179705

IUPAC3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate
SMILESCC1=C(CCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H25NO7/c1-14-13-19-20(15(2)24(10-11-24)23(3,28)21(19)26)18(14)5-4-12-31-22(27)32-17-8-6-16(7-9-17)25(29)30/h6-9,13,28H,4-5,10-12H2,1-3H3/t23-/m0/s1
InChIKeySNOGSUYGOILCPP-QHCPKHFHSA-N
MW439.46 g/mol
LogP4.58
Rot. Bonds6

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

3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate (PubChem CID 46179705) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate
PubChem CID46179705
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate
SMILESCC1=C(CCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C24H25NO7/c1-14-13-19-20(15(2)24(10-11-24)23(3,28)21(19)26)18(14)5-4-12-31-22(27)32-17-8-6-16(7-9-17)25(29)30/h6-9,13,28H,4-5,10-12H2,1-3H3/t23-/m0/s1
InChIKeySNOGSUYGOILCPP-QHCPKHFHSA-N
XLogP4.58
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(4-Nitrophenyl) (2-oxo-1,2-diphenylethyl) carbonate
CID 11682311
(4-nitrophenyl) N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]carbamate
CID 46180729
(4-nitrophenyl) N-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]carbamate
CID 46180730
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-nitrophenyl) carbonate
CID 57279261
[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate
CID 57723460
[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,7,10-tetramethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate
CID 57723468
[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-7-(4-nitrophenoxy)carbonyloxy-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 57723575
(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate
CID 58619164
[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate
CID 58932208
(5S)-2,5,7-trimethyl-1-[(4-nitrophenoxy)methyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118439998
(4-nitrophenyl) 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl carbonate
CID 121458930
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[(4-nitrophenoxy)methyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 146658270

Frequently Asked Questions

What is the IUPAC name of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate?
The IUPAC name of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate (CID 46179705) is 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate?
The canonical SMILES for 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate is CC1=C(CCCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate?
The InChIKey is SNOGSUYGOILCPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO7/c1-14-13-19-20(15(2)24(10-11-24)23(3,28)21(19)26)18(14)5-4-12-31-22(27)32-17-8-6-16(7-9-17)25(29)30/h6-9,13,28H,4-5,10-12H2,1-3H3/t23-/m0/s1.
What are the key properties of 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate?
3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate has a molecular weight of 439.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 46179705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).