(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one

C17H26N2O4 — CID 25216335

IUPAC(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one
SMILESCC(C)[C@H]1[C@H]([N+](=O)[O-])[C@]23N[C@H]1C(=O)O[C@H]2[C@]1(C)CC[C@H]3C1(C)C
InChIInChI=1S/C17H26N2O4/c1-8(2)10-11-13(20)23-14-16(5)7-6-9(15(16,3)4)17(14,18-11)12(10)19(21)22/h8-12,14,18H,6-7H2,1-5H3/t9-,10+,11+,12-,14-,16-,17-/m0/s1
InChIKeyAIGYARUCLLYNSI-CWYXSOHRSA-N
MW322.41 g/mol
LogP2.00
Rot. Bonds2

About (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one

(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one (PubChem CID 25216335) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one.

Molecular Properties

Compound Name(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one
PubChem CID25216335
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one
SMILESCC(C)[C@H]1[C@H]([N+](=O)[O-])[C@]23N[C@H]1C(=O)O[C@H]2[C@]1(C)CC[C@H]3C1(C)C
InChIInChI=1S/C17H26N2O4/c1-8(2)10-11-13(20)23-14-16(5)7-6-9(15(16,3)4)17(14,18-11)12(10)19(21)22/h8-12,14,18H,6-7H2,1-5H3/t9-,10+,11+,12-,14-,16-,17-/m0/s1
InChIKeyAIGYARUCLLYNSI-CWYXSOHRSA-N
XLogP2.00
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one?
The IUPAC name of (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one (CID 25216335) is (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one.
What is the SMILES notation for (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one?
The canonical SMILES for (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one is CC(C)[C@H]1[C@H]([N+](=O)[O-])[C@]23N[C@H]1C(=O)O[C@H]2[C@]1(C)CC[C@H]3C1(C)C.
What is the InChIKey of (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one?
The InChIKey is AIGYARUCLLYNSI-CWYXSOHRSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-8(2)10-11-13(20)23-14-16(5)7-6-9(15(16,3)4)17(14,18-11)12(10)19(21)22/h8-12,14,18H,6-7H2,1-5H3/t9-,10+,11+,12-,14-,16-,17-/m0/s1.
What are the key properties of (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one?
(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one has a molecular weight of 322.41 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one is sourced from PubChem (CID 25216335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).