2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate

C56H66N4O10 — CID 102431286

IUPAC2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN1c2cc(-c3ccc4c(c3)N(CCOC(=O)CCCCCCC)[C@]3(C=Cc5cc([N+](=O)[O-])ccc5O3)C4(C)C)ccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C56H66N4O10/c1-7-9-11-13-15-17-51(61)67-33-31-57-47-37-39(19-23-45(47)53(3,4)55(57)29-27-41-35-43(59(63)64)21-25-49(41)69-55)40-20-24-46-48(38-40)58(32-34-68-52(62)18-16-14-12-10-8-2)56(54(46,5)6)30-28-42-36-44(60(65)66)22-26-50(42)70-56/h19-30,35-38H,7-18,31-34H2,1-6H3/t55-,56+
InChIKeyHSFXHJLGFIVKKH-OEODTYGBSA-N
MW955.16 g/mol
LogP12.78
Rot. Bonds21

About 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate

2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate (PubChem CID 102431286) has the molecular formula C56H66N4O10 and a molecular weight of 955.16 g/mol. Its IUPAC name is 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate.

Molecular Properties

Compound Name2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate
PubChem CID102431286
Molecular FormulaC56H66N4O10
Molecular Weight955.16 g/mol
Exact Mass954.48
IUPAC Name2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN1c2cc(-c3ccc4c(c3)N(CCOC(=O)CCCCCCC)[C@]3(C=Cc5cc([N+](=O)[O-])ccc5O3)C4(C)C)ccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C56H66N4O10/c1-7-9-11-13-15-17-51(61)67-33-31-57-47-37-39(19-23-45(47)53(3,4)55(57)29-27-41-35-43(59(63)64)21-25-49(41)69-55)40-20-24-46-48(38-40)58(32-34-68-52(62)18-16-14-12-10-8-2)56(54(46,5)6)30-28-42-36-44(60(65)66)22-26-50(42)70-56/h19-30,35-38H,7-18,31-34H2,1-6H3/t55-,56+
InChIKeyHSFXHJLGFIVKKH-OEODTYGBSA-N
XLogP12.78
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.16
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
2-(5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-chloroacetate
CID 101435752
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 70396532
2-(3',3'-dimethyl-6'-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 54462986
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl 2-(2-bromopropanoyloxymethyl)-3-butanoyloxy-2-methylpropanoate
CID 143870733
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate?
The IUPAC name of 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate (CID 102431286) is 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate.
What is the SMILES notation for 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate?
The canonical SMILES for 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate is CCCCCCCC(=O)OCCN1c2cc(-c3ccc4c(c3)N(CCOC(=O)CCCCCCC)[C@]3(C=Cc5cc([N+](=O)[O-])ccc5O3)C4(C)C)ccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate?
The InChIKey is HSFXHJLGFIVKKH-OEODTYGBSA-N. The full InChI is InChI=1S/C56H66N4O10/c1-7-9-11-13-15-17-51(61)67-33-31-57-47-37-39(19-23-45(47)53(3,4)55(57)29-27-41-35-43(59(63)64)21-25-49(41)69-55)40-20-24-46-48(38-40)58(32-34-68-52(62)18-16-14-12-10-8-2)56(54(46,5)6)30-28-42-36-44(60(65)66)22-26-50(42)70-56/h19-30,35-38H,7-18,31-34H2,1-6H3/t55-,56+.
What are the key properties of 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate?
2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate has a molecular weight of 955.16 g/mol, XLogP of 12.78, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6'-[(2R)-3',3'-dimethyl-6-nitro-1'-(2-octanoyloxyethyl)spiro[chromene-2,2'-indole]-6'-yl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl octanoate is sourced from PubChem (CID 102431286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).