[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate

C22H26N2O7 — CID 139039016

IUPAC[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate
SMILESC[C@]12CCC(=O)[C@H]1[C@H]1CCC[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@]1(C)CC2
InChIInChI=1S/C22H26N2O7/c1-21-7-6-17(25)19(21)16-4-3-5-18(22(16,2)9-8-21)31-20(26)13-10-14(23(27)28)12-15(11-13)24(29)30/h10-12,16,18-19H,3-9H2,1-2H3/t16-,18+,19-,21-,22-/m1/s1
InChIKeyIUADJHNVTOSPCT-YICCBXQDSA-N
MW430.46 g/mol
LogP4.61
Rot. Bonds4

About [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate

[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate (PubChem CID 139039016) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate
PubChem CID139039016
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate
SMILESC[C@]12CCC(=O)[C@H]1[C@H]1CCC[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@]1(C)CC2
InChIInChI=1S/C22H26N2O7/c1-21-7-6-17(25)19(21)16-4-3-5-18(22(16,2)9-8-21)31-20(26)13-10-14(23(27)28)12-15(11-13)24(29)30/h10-12,16,18-19H,3-9H2,1-2H3/t16-,18+,19-,21-,22-/m1/s1
InChIKeyIUADJHNVTOSPCT-YICCBXQDSA-N
XLogP4.61
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-dinitrobenzoate
CID 123158374
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
CID 3125189
[(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
CID 45044585
[(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
CID 99576945
[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
CID 70624213
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate
CID 139094062
[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate (CID 139039016) is [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate is C[C@]12CCC(=O)[C@H]1[C@H]1CCC[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@]1(C)CC2.
What is the InChIKey of [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate?
The InChIKey is IUADJHNVTOSPCT-YICCBXQDSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-21-7-6-17(25)19(21)16-4-3-5-18(22(16,2)9-8-21)31-20(26)13-10-14(23(27)28)12-15(11-13)24(29)30/h10-12,16,18-19H,3-9H2,1-2H3/t16-,18+,19-,21-,22-/m1/s1.
What are the key properties of [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate?
[(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate has a molecular weight of 430.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,6S,9aR,9bS)-3a,5a-dimethyl-1-oxo-2,3,4,5,6,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139039016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).