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

C24H24BrN3O3 — CID 71574619

IUPAC(3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccc(Br)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H24BrN3O3/c1-13-10-21(15(3)22-19(13)8-9-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-16(25)5-7-17/h4-7,10-11,14,20,23H,8-9,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeyKADGWOIDBJLTDR-MHALITNNSA-N
MW482.38 g/mol
LogP5.02
Rot. Bonds4

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

(3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574619) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574619
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Name(3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccc(Br)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C24H24BrN3O3/c1-13-10-21(15(3)22-19(13)8-9-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-16(25)5-7-17/h4-7,10-11,14,20,23H,8-9,12H2,1-3H3/t14-,20-,23+/m0/s1
InChIKeyKADGWOIDBJLTDR-MHALITNNSA-N
XLogP5.02
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574619) is (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2cnnn2-c2ccc(Br)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is KADGWOIDBJLTDR-MHALITNNSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-13-10-21(15(3)22-19(13)8-9-20-14(2)24(29)31-23(20)22)30-12-18-11-26-27-28(18)17-6-4-16(25)5-7-17/h4-7,10-11,14,20,23H,8-9,12H2,1-3H3/t14-,20-,23+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 482.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-[[3-(4-bromophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).