(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C24H24N4O5 — CID 71574530

IUPAC(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2cccc([N+](=O)[O-])c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H24N4O5/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)33-23(20)22)32-12-18-11-25-26-27(18)16-5-4-6-17(10-16)28(30)31/h4-6,9-11,14,20,23H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeyOOQWNYKODSWVBQ-MHALITNNSA-N
MW448.48 g/mol
LogP4.17
Rot. Bonds5

About (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574530) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574530
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2cccc([N+](=O)[O-])c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H24N4O5/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)33-23(20)22)32-12-18-11-25-26-27(18)16-5-4-6-17(10-16)28(30)31/h4-6,9-11,14,20,23H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeyOOQWNYKODSWVBQ-MHALITNNSA-N
XLogP4.17
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574530) is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2cnnn2-c2cccc([N+](=O)[O-])c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is OOQWNYKODSWVBQ-MHALITNNSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-13-9-21(15(3)22-19(13)7-8-20-14(2)24(29)33-23(20)22)32-12-18-11-25-26-27(18)16-5-4-6-17(10-16)28(30)31/h4-6,9-11,14,20,23H,7-8,12H2,1-3H3/t14-,20-,23+/m0/s1.
What are the key properties of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 448.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-(3-nitrophenyl)triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).